@article{chou_electronic_1986,
	title = {Electronic shell structure in simple metal clusters},
	volume = {113},
	issn = {0375-9601},
	url = {http://www.sciencedirect.com/science/article/pii/037596018690664X},
	doi = {16/0375-9601(86)90664-X},
	abstract = {{{\textless}p{\textgreater}{\textless}br/{\textgreater}The} total energies of simple metal clusters (sodium, magnesium, and aluminium) containing up to 100 valence electrons are calculated in the spherical jellium approximation using the local-density-functional scheme. Because of the existence of electronic shell structure, there are abrupt changes in the total energy at certain cluster sizes. This behavior accounts for the peaks or steps found in the mass spectrum of sodium clusters. Predictions for the sizes of magnesium and aluminium clusters which should be abundant in the mass spectra are also discussed.{\textless}/p{\textgreater}},
	number = {8},
	journal = {Physics Letters A},
	author = {Chou, M. Y. and Cohen, Marvin L.},
	month = jan,
	year = {1986},
	pages = {420--424}
},

@article{haruta_gold_1989,
	title = {Gold catalysts prepared by coprecipitation for low-temperature oxidation of hydrogen and of carbon monoxide},
	volume = {115},
	issn = {0021-9517},
	url = {http://www.sciencedirect.com/science/article/pii/0021951789900341},
	doi = {10.1016/0021-9517(89)90034-1},
	abstract = {Novel gold catalysts were prepared by coprecipitation from an aqueous solution of {HAuCl4} and the nitrates of various transition metals. Calcination of the coprecipitates in air at 400 {\^{A}{\textdegree}C} produced ultrafine gold particles smaller than 10 nm which were uniformly dispersed on the transition metal oxides. Among them, {Au\^{I}{\textpm}-Fe2O3}, {AuCo3O4}, and {AuNiO} were highly active for H2 and {CO} oxidation, showing markedly enhanced catalytic activities due to the combined effect of gold and the transition metal oxides. For the oxidation of {CO} they were active even at a temperature as low as \^{a}{\textasciicircum}{\textquoteright}70 {\^{A}{\textdegree}C.}},
	number = {2},
	journal = {Journal of Catalysis},
	author = {Haruta, M. and Yamada, N. and Kobayashi, T. and Iijima, S.},
	month = feb,
	year = {1989},
	pages = {301--309}
},

@article{knight_electronic_1984,
	title = {Electronic Shell Structure and Abundances of Sodium Clusters},
	volume = {52},
	url = {http://link.aps.org/doi/10.1103/PhysRevLett.52.2141},
	doi = {10.1103/PhysRevLett.52.2141},
	abstract = {Mass spectra are presented for sodium clusters of N atoms per cluster {(N=4-100)} produced in a supersonic expansion with argon carrier gas. The spectra show large peaks or steps at N=8, 20, 40, 58, and 92. These can be understood in terms of a one-electron shell model in which independent delocalized atomic 3s electrons are bound in a spherically symmetric potential well.},
	number = {24},
	journal = {Physical Review Letters},
	author = {Knight, W. D. and Clemenger, Keith and de Heer, Walt A. and Saunders, Winston A. and Chou, M. Y. and Cohen, Marvin L.},
	month = jun,
	year = {1984},
	pages = {2141}
},

@article{genzken_temperature_1991,
	title = {Temperature dependence of supershells in large sodium clusters},
	volume = {67},
	url = {http://link.aps.org/doi/10.1103/PhysRevLett.67.3286},
	doi = {10.1103/PhysRevLett.67.3286},
	abstract = {We present self-consistent calculations of the electronic shell and supershell structure of sodium clusters with up to N\~{}1600 atoms at finite temperatures and N\~{}2800 at zero temperature, employing the spherical jellium model in the local-density approximation and numerically solving the {Kohn-Sham} equations. The finite temperature of the valence electrons is included by treating them as a canonical subsystem embedded in the heat bath of the ions. We present sensitive quantities for the effects of temperature and self-consistency on the supershell structure, and compare our results with recent experiments and former calculations based on phenomenological mean-field potentials.},
	number = {23},
	journal = {Physical Review Letters},
	author = {Genzken, O. and Brack, M.},
	month = dec,
	year = {1991},
	pages = {3286}
},

@article{kumar_glutathione-stabilized_2010,
	title = {{Glutathione-Stabilized} {Magic-Number} Silver Cluster Compounds},
	volume = {132},
	url = {http://dx.doi.org/10.1021/ja105836b},
	doi = {10.1021/ja105836b},
	number = {38},
	journal = {Journal of the American Chemical Society},
	author = {Kumar, Santosh and Bolan, Michael D. and Bigioni, Terry P.},
	year = {2010},
	pages = {13141--13143}
},

@article{pyykko_relativistic_1988,
	title = {Relativistic effects in structural chemistry},
	volume = {88},
	issn = {0009-2665},
	url = {http://dx.doi.org/10.1021/cr00085a006},
	doi = {doi: 10.1021/cr00085a006},
	number = {3},
	journal = {Chem. Rev.},
	author = {Pyykko, Pekka},
	year = {1988},
	pages = {563--594}
},

@article{jacobsen_semi-empirical_1996,
	title = {A semi-empirical effective medium theory for metals and alloys},
	volume = {366},
	issn = {0039-6028},
	url = {http://www.sciencedirect.com/science/article/pii/0039602896008163},
	doi = {16/0039-6028(96)00816-3},
	abstract = {{{\textless}p{\textgreater}{\textless}br/{\textgreater}A} detailed derivation of the simplest form of the effective medium theory for bonding in metallic systems is presented, and parameters for the fcc metals Ni, Pd, Pt, Cu, Ag and Au are given. The derivation of parameters is discussed in detail to show how new parameterizations can be made. The method and the parameterization is tested for a number of surface and bulk problems. In particular we present calculations of the energetics of metal atoms deposited on metal surfaces. The calculated energies include heats of adsorption, energies of overlayers, both pseudomorphic and relaxed, as well as energies of atoms alloyed into the first surface layer.{\textless}/p{\textgreater}},
	number = {2},
	journal = {Surface Science},
	author = {Jacobsen, K. W. and Stoltze, P. and N?rskov, J. K.},
	month = oct,
	year = {1996},
	keywords = {Construction and use of effective interatomic interactions, Metal-metal nonmagnetic heterostructures, Single crystal epitaxy},
	pages = {394--402}
},

@article{thygesen_electron_2006,
	title = {Electron transport through an interacting region: The case of a nonorthogonal basis set},
	volume = {73},
	shorttitle = {Electron transport through an interacting region},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.73.035309},
	doi = {10.1103/PhysRevB.73.035309},
	abstract = {The formula derived by Meir and Wingreen Phys. Rev. Lett. 68 2512 (1992)] for the electron current through a confined, central region containing interactions is generalized to the case of a nonorthogonal basis set. As the original work, the present derivation is based on the nonequilibrium Keldysh formalism. By replacing the basis functions of the central region by the corresponding elements of the dual basis the lead and central region subspaces become mutually orthogonal. The current formula is then derived in this new basis, using a generalized version of second quantization and Green{\textquoteright}s function theory to handle the nonorthogonality within each of the regions. Finally, the appropriate nonorthogonal form of the perturbation series for the Green{\textquoteright}s function is established for the case of electron-electron and electron-phonon interactions in the central region.},
	number = {3},
	journal = {Physical Review B},
	author = {Thygesen, Kristian S.},
	month = jan,
	year = {2006},
	pages = {035309}
},

@article{pettifor_theory_1978,
	title = {Theory of energy bands and related properties of 4d transition metals. {III.} s and d contributions to the equation of state},
	volume = {8},
	issn = {0305-4608},
	url = {http://iopscience.iop.org.globalproxy.cvt.dk/0305-4608/8/2/008/},
	doi = {10.1088/0305-4608/8/2/008},
	number = {2},
	journal = {Journal of Physics F: Metal Physics},
	author = {Pettifor, D G},
	month = feb,
	year = {1978},
	pages = {219--230}
},

@article{haruta_low-temperature_1993,
	title = {{Low-Temperature} Oxidation of {CO} over Gold Supported on {TiO2}, {[alpha]-Fe2O3}, and {Co3O4}},
	volume = {144},
	issn = {0021-9517},
	url = {http://www.sciencedirect.com/science/article/pii/S0021951783713229},
	doi = {06/jcat.1993.1322},
	abstract = {{{\textless}p{\textgreater}{\textless}br/{\textgreater}Gold} can be highly dispersed on a variety of metal oxides by coprecipitation and deposition-precipitation followed by calcination in air. The small gold particles are hemispherical in shape and stabilized by epitaxial contact, dislocations, or contact with an amorphous oxide layer. Such supported gold differs in catalytic nature from unsupported gold particles and exhibits high catalytic activities for low-temperature oxidation of {CO.} Especially, gold supported on {TiO2}, {[alpha]-Fe2O3}, {Co3O4}, {NiO}, {Be(OH)2}, and {Mg(OH)2} is very active even at temperatures below {0{\textdegree}C.} Among the gold catalysts supported on {TiO2}, {[alpha]-Fe2O3}, and {Co3O4} the turnover frequencies for {CO} oxidation per surface gold atom are almost independent of the kind of support oxides used and increase sharply with a decrease in diameter of gold particles below 4 nm. Small gold particles not only provide the sites for the reversible adsorption of {CO} but also appreciably increase the amount of oxygen adsorbed on the support oxides. In the temperature range -10 to {65{\textdegree}C}, the activation energies for {CO} oxidation were 8.2 kcal/mol {(Au/TiO2)}, 8.4 kcal/mol {(Au/[alpha]-Fe2O3)}, and 3.9 kcal/mol {(Au/Co3O4).} The rate of {CO} oxidation is zero order with respect to {CO} for the three catalysts, and 0.2-0.3 for {Au/TiO2} and {Au/Co3O4} and zero order for {Au/[alpha]-Fe2O3} with respect to O2. By taking into consideration {TPD} and {FT-IR} data, a mechanism is proposed in which {CO} adsorbed on gold particles migrates toward the perimeter on support oxides and there it reacts with adsorbed oxygen to form bidentate carbonate species. The decomposition of the carbonate intermediate is considered to be rate-determining.{\textless}/p{\textgreater}},
	number = {1},
	journal = {Journal of Catalysis},
	author = {Haruta, M. and Tsubota, S. and Kobayashi, T. and Kageyama, H. and Genet, M. J. and Delmon, B.},
	month = nov,
	year = {1993},
	pages = {175--192}
},

@article{artacho_siesta_2008,
	title = {The {SIESTA} method; developments and applicability},
	volume = {20},
	issn = {0953-8984, {1361-648X}},
	url = {http://iopscience.iop.org/0953-8984/20/6/064208},
	doi = {10.1088/0953-8984/20/6/064208},
	journal = {Journal of Physics: Condensed Matter},
	author = {Artacho, Emilio and Anglada, E and Di\'{e}guez, O and Gale, J D and Garc\'{i}a, A and Junquera, J and Martin, R M and Ordej\'{o}n, P and Pruneda, J M and {S\'{a}nchez-Portal}, D and Soler, J M},
	month = feb,
	year = {2008},
	pages = {064208}
},

@article{christensen_coupling_1993,
	title = {The coupling between atomic and electronic structure in small Cu clusters},
	volume = {5},
	issn = {0953-8984},
	url = {http://iopscience.iop.org.globalproxy.cvt.dk/0953-8984/5/31/021},
	doi = {10.1088/0953-8984/5/31/021},
	number = {31},
	journal = {Journal of Physics: Condensed Matter},
	author = {Christensen, O B and Jacobsen, K W},
	month = aug,
	year = {1993},
	pages = {5591--5602}
},

@article{bilalbegovic_assemblies_2004,
	title = {Assemblies of gold icosahedra},
	volume = {31},
	issn = {0927-0256},
	url = {http://www.sciencedirect.com/science/article/B6TWM-4CMYTTX-2/2/6d70f54a1cad22841225896ffc7e01b5},
	doi = {10.1016/j.commatsci.2004.03.005},
	abstract = {{{\textless}p{\textgreater}{\textless}br/{\textgreater}Low-dimensional} free-standing aggregates of bare gold clusters are studied by the molecular dynamics simulation. Icosahedra of 55 and 147 atoms are equilibrated at T=300 K. Then, their one- and two-dimensional assemblies are investigated. It is found that icosahedra do not coalescence into large drops, but stable amorphous nanostructures are formed: nanowires for one-dimensional and nanofilms for two-dimensional assemblies. The high-temperature stability of these nanostructures is also investigated.{\textless}/p{\textgreater}},
	number = {1-2},
	journal = {Computational Materials Science},
	author = {Bilalbegovic, G.},
	month = sep,
	year = {2004},
	keywords = {Gold, Molecular dynamics simulation, Nanofilms, Nanoparticles, Nanowires, Self-assembly},
	pages = {181--186}
},

@article{barnard_modelling_2010,
	title = {Modelling of nanoparticles: approaches to morphology and evolution},
	volume = {73},
	issn = {0034-4885},
	shorttitle = {Modelling of nanoparticles},
	url = {http://iopscience.iop.org/0034-4885/73/8/086502},
	doi = {10.1088/0034-4885/73/8/086502},
	number = {8},
	journal = {Reports on Progress in Physics},
	author = {Barnard, A S},
	month = aug,
	year = {2010},
	pages = {086502}
},

@article{zhao_tight-binding_2001,
	title = {Tight-binding study of structural and electronic properties of silver clusters},
	volume = {14},
	issn = {14346060},
	url = {http://www.springerlink.com.globalproxy.cvt.dk/content/9j9v646nyr7p7q69/},
	doi = {10.1007/s100530170197},
	journal = {The European Physical Journal D},
	author = {Zhao, J. and Luo, Y. and Wang, G.},
	month = jun,
	year = {2001},
	pages = {309--316}
},

@article{rubio_electronic_1991,
	title = {Electronic structure of negatively charged aluminium clusters},
	volume = {168},
	issn = {0921-4526},
	url = {http://www.sciencedirect.com/science/article/pii/092145269190187J},
	doi = {16/0921-4526(91)90187-J},
	abstract = {{{\textless}p{\textgreater}{\textless}br/{\textgreater}The} jellium model and density functional theory have been used to calculate the electron affinity of Al clusters as a function of size, as well as the relative stabilities of Al cluster anions. These quantities present drastic changes when a cluster electronic shell becomes filled. This is in agreement with experimental measurements by several authors. However, the jellium approximation leads to an overestimation of the oscillations of the electron affinity as a function of size. One of the key ingredients in our calculation is the use of the weighed density approximation for exchange and correlation effects. This is needed for a proper description of negatively charged clusters.{\textless}/p{\textgreater}},
	number = {1},
	journal = {Physica B: Condensed Matter},
	author = {Rubio, A. and Balbas, L. C. and Alonso, J. A.},
	month = jan,
	year = {1991},
	pages = {32--38}
},

@article{zhao_structure_1994,
	title = {Structure and ionization potential of coinage-metal clusters},
	volume = {189},
	issn = {0375-9601},
	url = {http://www.sciencedirect.com/science/article/pii/0375960194906416},
	doi = {10.1016/0375-9601(94)90641-6},
	abstract = {A modified H\~{A}{\textonequarter}ckel theory involving the effect on the Coulomb integral from different coordinate environments is proposed to study the structure and energy of neutral and charged coinage-metal clusters. The size-dependent ionization potentials obtained from our theory are in quite good agreement with the experimental results. At the magic number (n=8), the cluster adopts a cubic structure with higher symmetry but lower compactness, corresponding to the closing of an electronic shell.},
	number = {3},
	journal = {Physics Letters A},
	author = {Zhao, Jijun and Chen, Xiaoshuang and Wang, Guanghou},
	month = jun,
	year = {1994},
	pages = {223--226}
},

@article{hirschmann_spheroidally_1994,
	title = {Spheroidally deformed sodium clusters in the selfconsistent jellium model},
	volume = {506},
	issn = {1521-3889},
	url = {http://onlinelibrary.wiley.com.globalproxy.cvt.dk/doi/10.1002/andp.19945060503/abstract},
	doi = {10.1002/andp.19945060503},
	abstract = {We present the first systematic study of potential energy curves and prolate-oblate shape transitions of sodium clusters with 8 {\textless} N {\textless} 40 atoms. The {Kohn-Sham} equations are solved in the local density approximation for the jellium model with spheroidal deformations. The ionic background density is taken to have a diffuse surface of {Woods-Saxon} type. The quadrupole and hexadecupole moments of the electron and jellium densities are investigated, revealing a strong hexadecupole dependence for selected clusters. Collective dipole resonances are described in the simple surface plasmon model. Shape transitions are found to occur at particle numbers 12{\textendash}14 (prolate-oblate), 18{\textendash}20{\textendash}22 (oblate-spherical-prolate) and 30{\textendash}32 (prolate-oblate), which are in good agreement with experimental results; triaxiality is predicted for Na-36. Comparing our results with those of molecular dynamics calculations, we confirm the scheme of {Kohn-Sham} levels and the gross behaviour of potentials and densities.},
	number = {5},
	journal = {Annalen der Physik},
	author = {Hirschmann, Th and Brack, M. and Meyer, J.},
	month = jan,
	year = {1994},
	keywords = {Deformation energy, Metal clusters, Spheroidal jellium model},
	pages = {336--369}
},

@article{kleinman_efficacious_1982,
	title = {Efficacious Form for Model Pseudopotentials},
	volume = {48},
	url = {http://link.aps.org/doi/10.1103/PhysRevLett.48.1425},
	doi = {10.1103/PhysRevLett.48.1425},
	abstract = {A simple way has been discovered to put model pseudopotentials, {V(r?)=?lm{\textbar}Ylm?Vl(r){\texttimes}?Ylm{\textbar}}, into a form which reduces the number of integrals of V(r?) required for an energyband calculation from mn(n+1)/2 to mn for each l in the sum (where n is the number of plane waves used in the expansion and m the number of points in the Brillouin zone at which the calculation is performed). The new form may be chosen to improve the accuracy of the pseudopotential when used in other chemical environments.},
	number = {20},
	journal = {Physical Review Letters},
	author = {Kleinman, Leonard and Bylander, D. M.},
	month = may,
	year = {1982},
	pages = {1425--1428}
},

@article{rao_size-dependent_2002,
	title = {{Size-Dependent} Chemistry: Properties of Nanocrystals},
	volume = {8},
	issn = {1521-3765},
	shorttitle = {{Size-Dependent} Chemistry},
	url = {http://onlinelibrary.wiley.com.globalproxy.cvt.dk/doi/10.1002/1521-3765(20020104)8:1<28::AID-CHEM28>3.0.CO;2-B/abstract},
	doi = {10.1002/1521-3765(20020104)8:1<28::AID-CHEM28>3.0.CO;2-B},
	abstract = {Properties of materials determined by their size are indeed fascinating and form the basis of the emerging area of nanoscience. In this article, we examine the size dependent electronic structure and properties of nanocrystals of semiconductors and metals to illustrate this aspect. We then discuss the chemical reactivity of metal nanocrystals which is strongly dependent on the size not only because of the large surface area but also a result of the significantly different electronic structure of the small nanocrystals. Nanoscale catalysis of gold exemplifies this feature. Size also plays a role in the assembly of nanocrystals into crystalline arrays. While we owe the beginnings of size-dependent chemistry to the early studies of colloids, recent findings have added a new dimension to the subject.},
	number = {1},
	journal = {Chemistry - A European Journal},
	author = {Rao, C. N. R and Kulkarni, G. U and Thomas, P. John and Edwards, Peter P},
	month = jan,
	year = {2002},
	keywords = {colloids, nanostructures, self-assembly, semiconductors},
	pages = {28--35}
},

@article{tang_structural_2010,
	title = {Structural change from doping the gold cluster},
	issn = {1610-2940},
	url = {http://www.google.dk/search?ie=UTF-8&oe=UTF-8&sourceid=navclient&gfns=1&q=Valden%2C+M.%2C+Lai%2C+X.+%26+Goodman%2C+W.+Onset+of+catalytic+activity+of+gold+clusters+on+titania+with+the+appearance+of+nonmetallic+properties.+Science+281%2C+1647%E2%80%931650},
	doi = {10.1007/s00894-010-0793-6},
	journal = {Journal of Molecular Modeling},
	author = {Tang, Yiji and Wang, Shu-guang and Li, Jia},
	month = jul,
	year = {2010}
},

@article{strasser_lattice-strain_2010,
	title = {Lattice-strain control of the activity in dealloyed core{\textendash}shell fuel cell catalysts},
	volume = {2},
	issn = {1755-4330},
	url = {http://dx.doi.org/10.1038/nchem.623},
	doi = {10.1038/nchem.623},
	number = {6},
	journal = {Nat Chem},
	author = {Strasser, Peter and Koh, Shirlaine and Anniyev, Toyli and Greeley, Jeff and More, Karren and Yu, Chengfei and Liu, Zengcai and Kaya, Sarp and Nordlund, Dennis and Ogasawara, Hirohito and Toney, Michael F. and Nilsson, Anders},
	month = jun,
	year = {2010},
	pages = {454--460}
},

@article{junquera_numerical_2001,
	title = {Numerical atomic orbitals for linear-scaling calculations},
	volume = {64},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.64.235111},
	doi = {10.1103/PhysRevB.64.235111},
	abstract = {The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as needed for linear-scaling calculations, several schemes have been tried. The best performance is obtained for the basis sets generated according to a new scheme presented here, a flexibilization of previous proposals. Strict localization is maintained while ensuring the continuity of the basis-function derivative at the cutoff radius. The basis sets are tested versus converged plane-wave calculations on a significant variety of systems, including covalent, ionic, and metallic. Satisfactory convergence is obtained for reasonably small basis sizes, with a clear improvement over previous schemes. The transferability of the obtained basis sets is tested in several cases and it is found to be satisfactory as well.},
	number = {23},
	journal = {Physical Review B},
	author = {Junquera, Javier and Paz, Oscar and {S\'{a}nchez-Portal}, Daniel and Artacho, Emilio},
	month = nov,
	year = {2001},
	pages = {235111}
},

@article{samsonov_relation_1967,
	title = {Relation between surface tension of metals and their electron structure characteristics},
	volume = {2},
	issn = {0038-5565},
	url = {http://www.springerlink.com.globalproxy.cvt.dk/content/t4407m26vnq8r854/},
	doi = {10.1007/BF00716958},
	number = {4},
	journal = {Soviet Materials Science},
	author = {Samsonov, G. V. and Krasnov, A. N.},
	year = {1967},
	pages = {348--349}
},

@article{reimann_modified_1993,
	title = {Modified Nilsson model for large sodium clusters},
	volume = {28},
	issn = {0178-7683},
	url = {http://www.springerlink.com.globalproxy.cvt.dk/content/g2207629gx37t487/},
	doi = {10.1007/BF01437890},
	number = {3},
	journal = {Zeitschrift f?r Physik D: Atoms, Molecules and Clusters},
	author = {Reimann, S. M. and Brack, M. and Hansen, Klavs},
	month = sep,
	year = {1993},
	pages = {235--245}
},

@article{troullier_straightforward_1990,
	title = {A straightforward method for generating soft transferable pseudopotentials},
	volume = {74},
	issn = {0038-1098},
	url = {http://www.sciencedirect.com/science/article/pii/0038109890906866},
	doi = {10.1016/0038-1098(90)90686-6},
	abstract = {We present a simple procedure for generating first-principles norm-conserving pseudopotentials which are very soft and therefore have good convergence properties when used in plane-wave calculations of the band structure and total-energy of materials. Using diamond as a test case, we show that our pseudopotential is more efficient for plane wave calculations than the most commonly used pseudopotentials.},
	number = {7},
	journal = {Solid State Communications},
	author = {Troullier, N. and Martins, {Jos\~{A}{\textcopyright}Lu\~{A}-s}},
	month = may,
	year = {1990},
	pages = {613--616}
},

@article{grimley_overlap_1970,
	title = {Overlap effects in the theory of adsorption using Anderson's Hamiltonian},
	volume = {3},
	issn = {0022-3719},
	url = {http://iopscience.iop.org.globalproxy.cvt.dk/0022-3719/3/9/012},
	doi = {10.1088/0022-3719/3/9/012},
	number = {9},
	journal = {Journal of Physics C: Solid State Physics},
	author = {Grimley, T B},
	month = sep,
	year = {1970},
	pages = {1934--1942}
},

@article{boyen_oxidation-resistant_2002,
	title = {{Oxidation-Resistant} Gold-55 Clusters},
	volume = {297},
	url = {http://www.sciencemag.org/content/297/5586/1533.abstract},
	doi = {10.1126/science.1076248},
	abstract = {Gold nanoparticles ranging in diameter from 1 to 8 nanometers were prepared on top of silicon wafers in order to study the size dependence of their oxidation behavior when exposed to atomic oxygen. X-ray photoelectron spectroscopy showed a maximum oxidation resistance for {\textquotedblleft}magic-number{\textquotedblright} clusters containing 55 gold atoms. This inertness is not related to electron confinement leading to a size-induced metal-to-insulator transition, but rather seems to be linked to the closed-shell structure of such magic clusters. The result additionally suggests that gold-55 clusters may act as especially effective oxidation catalysts, such as for oxidizing carbon monoxide.},
	number = {5586},
	journal = {Science},
	author = {Boyen, {H.-G.} and K\"{a}stle, G. and Weigl, F. and Koslowski, B. and Dietrich, C. and Ziemann, P. and Spatz, J. P. and Riethm\"{u}ller, S. and Hartmann, C. and M\"{o}ller, M. and Schmid, G. and Garnier, M. G. and Oelhafen, P.},
	year = {2002},
	pages = {1533 --1536}
},

@article{newns_self-consistent_1969,
	title = {{Self-Consistent} Model of Hydrogen Chemisorption},
	volume = {178},
	url = {http://link.aps.org/doi/10.1103/PhysRev.178.1123},
	doi = {10.1103/PhysRev.178.1123},
	abstract = {The chemisorption of a hydrogen atom on a transition-metal surface is treated theoretically on the basis of the Anderson Hamiltonian in {Hartree-Fock} approximation, which includes the interelectronic interaction within the 1s orbital. One-electron theory is shown to be inadequate for this problem. The localized states which may occur are discussed. A simple expression for the chemisorption energy {?E} is obtained, and a variational method is given for obtaining its self-consistent value. The metal eigenfunctions enter {?E} only through a function ?(?), and the foregoing results are exemplified and applied when this function is semielliptical. When the band is half-filled, a single analytic formula for the one-electron part of {?E} is obtained, in accord with the {Kohn-Majumdar} theorem. With some further assumptions, {?E} and the charge on the atom are calculated for adsorption on Ti, Cr, Ni, and Cu. The values of the hopping integral between the 1s orbital and a neighboring metal d orbital required to fit the experimental {?E} are found to be similar and are reasonable. The correct prediction that {{\textbar}?E{\textbar}Ni{\textgreater}{\textbar}?E{\textbar}Cu} is believed to be significant. A suggestive correlation is found between observations of catalytic ortho-para hydrogen interconversion on {Pd-Au} alloys and a rigidband calculation of {?E.}},
	number = {3},
	journal = {Physical Review},
	author = {{NEWNS}, D. M.},
	month = feb,
	year = {1969},
	pages = {1123}
},

@article{kurth_molecular_1999,
	title = {Molecular and solid-state tests of density functional approximations: {LSD}, {GGAs}, and {meta-GGAs}},
	volume = {75},
	shorttitle = {Molecular and solid-state tests of density functional approximations},
	number = {4-5},
	journal = {International journal of quantum chemistry},
	author = {Kurth, S. and Perdew, {J.P.} and Blaha, P.},
	year = {1999},
	pages = {889}
},

@article{haruta_novel_1987,
	title = {Novel gold catalysts for the oxidation of carbon monoxide at a temperature far below {0.DEG.C.}},
	issn = {0366-7022, 1348-0715},
	url = {http://www.journalarchive.jst.go.jp/english/jnlabstract_en.php?cdjournal=cl1972&cdvol=16&noissue=2&startpage=405},
	doi = {10.1246/cl.1987.405},
	journal = {Chemistry Letters},
	author = {Haruta, Masatake and Kobayashi, Tetsuhiko and Sano, Hiroshi and Yamada, Nobumasa},
	year = {1987},
	pages = {405--408}
},

@book{kohanoff_electronic_2006,
	title = {Electronic structure calculations for solids and molecules: theory and computational methods},
	isbn = {9780521815918},
	shorttitle = {Electronic structure calculations for solids and molecules},
	abstract = {Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on {Hartree-Fock} theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in {DFT} is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both {DFT} and {Hartree-Fock} approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field.},
	publisher = {Cambridge University Press},
	author = {Kohanoff, Jorge},
	year = {2006},
	keywords = {Condensed matter, Condensed matter/ Computer simulation, Density functionals, {Hartree-Fock} approximation, Science / Chemistry / Physical \& Theoretical, Science / Physics, Science / Solid State Physics}
},

@article{haekkinen_symmetry_2004,
	title = {Symmetry and Electronic Structure of {Noble-Metal} Nanoparticles and the Role of Relativity},
	volume = {93},
	url = {http://link.aps.org/doi/10.1103/PhysRevLett.93.093401},
	doi = {10.1103/PhysRevLett.93.093401},
	abstract = {We present high resolution {UV-photoelectron} spectra of cold mass selected Cun-, Agn-, and Aun- with n=53{\textendash}58. The observed electron density of states is not the expected simple electron shell structure, but is strongly influenced by electron-lattice interactions. Only Cu55- and Ag55- exhibit highly degenerate states. This is a direct consequence of their icosahedral symmetry, as is confirmed by density functional theory calculations. Neighboring sizes exhibit perturbed electronic structures, as they are formed by removal or addition of atoms to the icosahedron and therefore have lower symmetries. Gold clusters in the same size range show completely different spectra with almost no degeneracy, which indicates that they have structures of much lower symmetry. This behavior is related to strong relativistic bonding effects in gold, as demonstrated by ab initio calculations for Au55-.},
	number = {9},
	journal = {Physical Review Letters},
	author = {H\"{a}kkinen, Hannu and Moseler, Michael and Kostko, Oleg and Morgner, Nina and Hoffmann, Margarita Astruc and v. Issendorff, Bernd},
	year = {2004},
	pages = {093401}
},

@article{kristensen_hybrid_2011,
	title = {Hybrid Parallel Programming for Blue {Gene/P}},
	volume = {12},
	issn = {1895-1767},
	url = {http://www.scpe.org/index.php/scpe/article/view/719},
	number = {2},
	journal = {Scalable Computing: Practice and Experience},
	author = {Kristensen, Mads and Happe, Hans and Vinter, Brian},
	month = jul,
	year = {2011},
	note = {The concept of massively parallel processors has been taken to the extreme with the introduction of the {BlueGene} architectures from {IBM.} With hundreds of thousands of processors in one machine the parallelism is extreme, but so are the techniques that must be applied to obtain performance with that many processors. In this work we present optimizations of a Grid-based projector-augmented wave method software, {GPAW}, for the Blue {Gene/P} architecture. The improvements are achieved by exploring the advantage of shared and distributed memory programming also known as hybrid programming and blocked communication to improve latency hiding. The work focuses on optimizing a very time consuming operation in {GPAW}, the stencil operation, and different hybrid programming approaches are evaluated. The work succeeds in demonstrating a hybrid programming model, which is clearly beneficial compared to the original flat programming model. In total an improvement of 1.94 compared to the original implementation is obtained. The results we demonstrate here are reasonably general and may be applied to other stencil codes.}
},

@article{hammer_why_1995,
	title = {Why gold is the noblest of all the metals},
	volume = {376},
	url = {http://dx.doi.org/10.1038/376238a0},
	doi = {10.1038/376238a0},
	number = {6537},
	journal = {Nature},
	author = {Hammer, B. and Norskov, J. K.},
	month = jul,
	year = {1995},
	pages = {238--240}
},

@article{huber_structural_2009,
	title = {Structural evolution of the sodium cluster anions {Na\_{20}{\textasciicircum}{-}-Na\_{57}{\textasciicircum}{-}}},
	volume = {80},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.80.235425},
	doi = {10.1103/PhysRevB.80.235425},
	abstract = {Sodium clusters anions Nan- (n=20{\textendash}57) have been studied by low-temperature photoelectron spectroscopy {(PES)} and density-functional theory calculations. The geometrical structures of the clusters were determined by a genetic algorithm search and the optimization of a large number of candidate structures. For most of the sizes the calculated density of states of the lowest-energy structures and the measured photoelectron spectra are in excellent agreement, indicating that the correct ground-state structures were found. In the studied size range the sodium clusters follow a simple growth pattern. From Na20- to Na34- a 19 atom double-icosahedral core is stepwise decorated by a 15 atom equatorial belt. The resulting D5h Na34- is then capped by an {anti-Mackay} overlayer in the size range Na34- to Na44-. From Na52- to Na55- a Mackay overlayer on a 13 atom icosahedron core is completed. Na56- and Na57- result from the 55 atom icosahedron by incorporation of additional adatoms into the outer Mackay layer. Comparison of the ab initio derived structures with results from jellium or Nilsson models reveal that for sizes below Na40- the overall cluster shapes are rather accurately predicted by these simple free-electron models. For larger sizes the agreement is less good, as here optimum atomic packing plays a stronger role. This is most obvious close to size 55, where the icosahedral shell closing leads to a spherical shape of the cluster, whereas the free-electron models predict significant distortions.},
	number = {23},
	journal = {Physical Review B},
	author = {Huber, Bernd and Moseler, Michael and Kostko, Oleg and {v.Issendorff}, Bernd},
	month = dec,
	year = {2009},
	pages = {235425}
},

@article{falsig_trends_2008,
	title = {Trends in the Catalytic {CO} Oxidation Activity of Nanoparticles},
	volume = {120},
	issn = {1521-3757},
	url = {http://onlinelibrary.wiley.com.globalproxy.cvt.dk/doi/10.1002/ange.200801479/abstract},
	doi = {10.1002/ange.200801479},
	number = {26},
	journal = {Angewandte Chemie},
	author = {Falsig, Hanne and Hvolb{\ae}k, Britt and Kristensen, Iben S and Jiang, Tao and Bligaard, Thomas and Christensen, Claus H and N?rskov, Jens K},
	month = jun,
	year = {2008},
	keywords = {Dichtefunktionalrechnungen, Gold, Heterogene Katalyse, Kohlenmonoxid, Nanostrukturen},
	pages = {4913--4917}
},

@article{lin_low_1993,
	title = {Low temperature {CO} oxidation over {Au/TiO} 2 and {Au/SiO} 2 catalysts},
	volume = {17},
	number = {3},
	journal = {Catalysis letters},
	author = {Lin, {SD} and Bollinger, M. and Vannice, {MA}},
	year = {1993},
	pages = {245{\textendash}262}
},

@incollection{de_heer_electronic_1987,
	title = {Electronic Shell Structure and Metal Clusters},
	volume = {Volume 40},
	isbn = {0081-1947},
	url = {http://www.sciencedirect.com/science/article/pii/S0081194708606918},
	booktitle = {Advances in Research and Applications},
	publisher = {Academic Press},
	author = {de Heer, Walt A. and Knight, {W.D.} and Chou, {M.Y.} and Cohen, Marvin L. and Henry Ehrenreich and David Turnbull},
	year = {1987},
	pages = {93--181}
},

@article{soler_siesta_2002,
	title = {The {SIESTA} method for
              ab initio
              order-
              N
              materials simulation},
	volume = {14},
	issn = {0953-8984, {1361-648X}},
	url = {http://iopscience.iop.org/0953-8984/14/11/302},
	doi = {10.1088/0953-8984/14/11/302},
	journal = {Journal of Physics: Condensed Matter},
	author = {Soler, Jos\'{e} M and Artacho, Emilio and Gale, Julian D and Garc\'{i}a, Alberto and Junquera, Javier and Ordej\'{o}n, Pablo and {S\'{a}nchez-Portal}, Daniel},
	month = mar,
	year = {2002},
	pages = {2745--2779}
},

@article{garzon_lowest_1998,
	title = {Lowest Energy Structures of Gold Nanoclusters},
	volume = {81},
	url = {http://link.aps.org/doi/10.1103/PhysRevLett.81.1600},
	doi = {10.1103/PhysRevLett.81.1600},
	abstract = {The lowest energy structures of Aun ( n = 38,55,75) nanoclusters are obtained by unconstrained dynamical and genetic-symbiotic optimization methods, using a Gupta n-body potential. A set of amorphous structures, nearly degenerate in energy, are found as the most stable configurations. Some crystalline or quasicrystalline isomers are also minima of the cluster potential energy surface with similar energy. First principles calculations using density functional theory confirm these results and give different electronic properties for the ordered and disordered gold cluster isomers.},
	number = {8},
	journal = {Physical Review Letters},
	author = {Garz\'{o}n, I. L. and Michaelian, K. and Beltr\'{a}n, M. R. and {Posada-Amarillas}, A. and Ordej\'{o}n, P. and Artacho, E. and {S\'{a}nchez-Portal}, D. and Soler, J. M.},
	year = {1998},
	pages = {1600}
},

@article{sanchez_when_1999,
	title = {When Gold Is Not Noble:~ Nanoscale Gold Catalysts},
	volume = {103},
	issn = {1089-5639},
	shorttitle = {When Gold Is Not Noble},
	url = {https://auth.dtu.dk/dtu/login?service=http%3A%2F%2Fludeth.cvt.dk%2Fgate%2Fkeeper%3Furl%3Dhttp%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fjp9935992},
	doi = {10.1021/jp9935992},
	number = {48},
	journal = {The Journal of Physical Chemistry A},
	author = {Sanchez, A. and Abbet, S. and Heiz, U. and Schneider, {W.-D.} and H\"{a}kkinen, H. and Barnett, R. N. and Landman, Uzi},
	month = dec,
	year = {1999},
	pages = {9573--9578}
},

@article{barnard_nanogold:_2009,
	title = {Nanogold: A Quantitative Phase Map},
	volume = {3},
	shorttitle = {Nanogold},
	url = {http://dx.doi.org/10.1021/nn900220k},
	doi = {10.1021/nn900220k},
	number = {6},
	journal = {{ACS} Nano},
	author = {Barnard, Amanda S. and Young, Neil P. and Kirkland, Angus I. and van Huis, Marijn A. and Xu, Huifang},
	month = jun,
	year = {2009},
	pages = {1431--1436},
	annote = {{PMID:} 19489558}
},

@article{kostko_structure_2007,
	title = {Structure Determination of {Medium-Sized} Sodium Clusters},
	volume = {98},
	url = {http://link.aps.org/doi/10.1103/PhysRevLett.98.043401},
	doi = {10.1103/PhysRevLett.98.043401},
	abstract = {Sodium cluster anions Nan- with n=39{\textendash}350 have been studied by low temperature photoelectron spectroscopy and density functional theory {(DFT).} The highly structured experimental spectra are in excellent agreement with the electronic density of states {(DOS)} of the {DFT} lowest energy structures. Even for the largest sizes, a pronounced sensitivity of the {DOS} on fine geometric details could be observed, allowing for a reliable identification of a specific icosahedral growth motif. The intermediate sizes between the closed-shell Mackay clusters with 55, 147, and 309 atoms form by growth of overlayers, which often exhibit a twist deformation with respect to regular {(Mackay-type)} ones.},
	number = {4},
	journal = {Physical Review Letters},
	author = {Kostko, Oleg and Huber, Bernd and Moseler, Michael and von Issendorff, Bernd},
	month = jan,
	year = {2007},
	pages = {043401}
},

@article{wang_melting_2004,
	title = {Melting and equilibrium shape of icosahedral gold nanoparticles},
	volume = {394},
	issn = {0009-2614},
	url = {http://www.sciencedirect.com/science/article/B6TFN-4CYGW8J-5/2/3dd564b3984f90374ec439aef7276bc3},
	doi = {10.1016/j.cplett.2004.06.139},
	abstract = {{{\textless}p{\textgreater}{\textless}br/{\textgreater}We} use molecular dynamics simulations to study the melting of gold icosahedral clusters of a few thousand atoms. We pay particular attention to the behavior of surface atoms, and to the equilibrium shape of the cluster. We find that the surface of the cluster does not pre-melt, but rather remains ordered up to the melting Tm. However, the increasing mobility of vertex and edge atoms significantly softens the surface structure, leading to inter- and intra-layer diffusion, and shrinking of the average facet size, so that the average shape of the cluster is nearly spherical at melting.{\textless}/p{\textgreater}},
	number = {4-6},
	journal = {Chemical Physics Letters},
	author = {Wang, Yanting and Teitel, S. and Dellago, Christoph},
	month = aug,
	year = {2004},
	pages = {257--261}
},

@article{noya_geometric_2007,
	title = {Geometric magic numbers of sodium clusters: Interpretation of the melting behaviour},
	volume = {43},
	issn = {1434-6060, 1434-6079},
	shorttitle = {Geometric magic numbers of sodium clusters},
	url = {http://www.springerlink.com.globalproxy.cvt.dk/content/bg1j623957408657/},
	doi = {10.1140/epjd/e2007-00092-x},
	journal = {The European Physical Journal D},
	author = {Noya, E. G. and Doye, J. {P.K.} and Wales, D. J. and Aguado, A.},
	month = may,
	year = {2007},
	pages = {57--60}
},

@article{gu_au34-:_2007,
	title = {Au34-:  A Fluxional {Core-Shell} Cluster},
	volume = {111},
	shorttitle = {Au34-},
	url = {http://dx.doi.org/10.1021/jp071960b},
	doi = {10.1021/jp071960b},
	number = {23},
	journal = {The Journal of Physical Chemistry C},
	author = {Gu, Xiao and Bulusu, Satya and Li, Xi and Zeng, X. C. and Li, Jun and Gong, X. G. and Wang, {Lai-Sheng}},
	month = jun,
	year = {2007},
	pages = {8228--8232}
},

@article{dicenzo_photoelectron_1988,
	title = {Photoelectron spectroscopy of single-size Au clusters collected on a substrate},
	volume = {38},
	issn = {0163-1829},
	url = {http://adsabs.harvard.edu/abs/1988PhRvB..38.8465D},
	doi = {10.1103/PhysRevB.38.8465},
	number = {12},
	journal = {Physical Review B},
	author = {{DiCenzo}, S. and Berry, S. and Hartford, E.},
	month = oct,
	year = {1988},
	pages = {8465--8468}
},

@article{yannouleas_electronic_1995,
	title = {Electronic shell effects in triaxially deformed metal clusters: A systematic interpretation of experimental observations},
	volume = {51},
	shorttitle = {Electronic shell effects in triaxially deformed metal clusters},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.51.1902},
	doi = {10.1103/PhysRevB.51.1902},
	abstract = {We develop and apply a semiempirical shell-correction method to calculate the binding energies of open-shell, neutral and charged, simple-metal clusters, which can be modeled as triaxially deformed jellium droplets. Systematics of ground-state properties of clusters with sizes up to 100 atoms, such as ionization potentials and electron affinities, are studied and compared to available experimental measurements on sodium, potassium, and copper clusters. We also report on systematics of the energetics of fission channels for doubly charged cationic and anionic species, as well as the energetics of monomer and dimer separation channels, and compare them to experimental data. Pertaining to characteristic patterns as a function of cluster size in the above quantities, triaxial shell effects exhibit a rich structure, yielding overall substantial improvement in the agreement between theory and experiment. In particular, we show that the lifting of the degeneracies in the electron spectra via cluster triaxial-shape deformations underlies the appearance of odd-even alternations in such patterns. Furthermore, our analysis of ground-state properties can lead to unambiguous assignments of equilibrium cluster shapes, as well as shape isomers.},
	number = {3},
	journal = {Physical Review B},
	author = {Yannouleas, C. and Landman, Uzi},
	month = jan,
	year = {1995},
	pages = {1902}
},

@article{mortensen_real-space_2005,
	title = {Real-space grid implementation of the projector augmented wave method},
	volume = {71},
	number = {3},
	journal = {Physical Review B},
	author = {Mortensen, J. J and Hansen, L. B and Jacobsen, K. W},
	year = {2005},
	pages = {035109}
},

@article{christensen_cu_1991,
	title = {Cu cluster shell structure at elevated temperatures},
	volume = {66},
	url = {http://link.aps.org/doi/10.1103/PhysRevLett.66.2219},
	doi = {10.1103/PhysRevLett.66.2219},
	abstract = {Equilibrium structures of small (3{\textendash}29)-atom Cu clusters are determined by simulated annealing, and finite-temperature ensembles are simulated by Monte Carlo techniques using the effective-medium theory for the energy calculation. Clusters with 8, 18, and 20 atoms are found to be particularly stable. The equilibrium geometrical structures are determined and found to be determined by a {Jahn-Teller} distortion, which is found to affect the geometry also at high temperatures. The {\textquoteleft}{\textquoteleft}magic{\textquoteright}{\textquoteright} clusters retain their large stability even at elevated temperatures.},
	number = {17},
	journal = {Physical Review Letters},
	author = {Christensen, O. B. and Jacobsen, K. W. and N?rskov, J. K. and Manninen, M.},
	month = apr,
	year = {1991},
	pages = {2219}
},

@article{buckart_anomalous_2003,
	title = {Anomalous Behavior of Atomic Hydrogen Interacting with Gold Clusters},
	volume = {125},
	url = {http://dx.doi.org/10.1021/ja036544t},
	doi = {10.1021/ja036544t},
	abstract = {The change in the electronic structure of Aun- clusters induced by the exchange of an Au atom by hydrogen is studied using photoelectron spectroscopy. Au anion clusters react with one hydrogen atom but not with molecular hydrogen. The spectra of Aun- and {Aun-1H-} clusters show almost identical features for n {\textgreater} 2 suggesting that hydrogen behaves as a protonated species by contributing one electron to the valence pool of the Aun- cluster. This behavior is in sharp contrast to that of the commonly understood electronic structure of hydrogen in metals; namely, it attracts an electron from the conduction band of the metal and remains in an "anionic" form or forms covalent bonding. We discuss the influence of the unique electronic structure of H on the unusual catalytic behavior of Au clusters.},
	number = {46},
	journal = {Journal of the American Chemical Society},
	author = {Buckart, Stefan and Gantef\"{o}r, Gerd and Kim, Young Dok and Jena, Puru},
	month = nov,
	year = {2003},
	pages = {14205--14209}
},

@article{gonze_ghost_1990,
	title = {Ghost states for separable, norm-conserving, Iab {initioP} pseudopotentials},
	volume = {41},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.41.12264},
	doi = {10.1103/PhysRevB.41.12264},
	abstract = {Some years ago Kleinman and Bylander {[Phys.} Rev. Lett. 48, 1425 (1982)] proposed a fully nonlocal form of norm-conserving pseudopotentials. Its application reduces{\textemdash}if compared to other ab initio pseudopotentials{\textemdash}the computational effort to calculate potential matrix elements. However, if the procedure is not applied cautiously, it can destroy important chemical properties of the atoms. In this paper we identify the origin of this problem, and we give a theorem which tells if a {\textquoteleft}{\textquoteleft}ghost{\textquoteright}{\textquoteright} state occurs below the zero-node state of the atom. We also show how the difficulties can be avoided, i.e., how reliable, fully nonlocal, norm-conserving pseudopotentials can be obtained.},
	number = {17},
	journal = {Physical Review B},
	author = {Gonze, Xavier and K\"{a}ckell, Peter and Scheffler, Matthias},
	month = jun,
	year = {1990},
	pages = {12264--12267}
},

@book{martin_electronic_2004,
	title = {Electronic structure: basic theory and practical methods},
	isbn = {9780521782852},
	shorttitle = {Electronic structure},
	abstract = {The study of the electronic structure of materials is at a momentous stage, with new algorithms and computational methods and rapid advances in basic theory. Many properties of materials can now be determined directly from the fundamental equations for the electrons, providing new insights into critical problems in physics, chemistry, and materials science. This book provides a unified exposition of the basic theory and methods of electronic structure, together with instructive examples of practical computational methods and real-world applications. Appropriate for both graduate students and practising scientists, this book describes the approach most widely used today, density functional theory, with emphasis upon understanding the ideas, practical methods and limitations. Many references are provided to original papers, pertinent reviews, and widely available books. Included in each chapter is a short list of the most relevant references and a set of exercises that reveal salient points and challenge the reader.},
	publisher = {Cambridge University Press},
	author = {Martin, Richard M.},
	month = apr,
	year = {2004},
	keywords = {Electronic structure, Science / Nanostructures, Science / Physics}
},

@article{mansikka-aho_level-spacing_1993,
	title = {Level-spacing distribution in the tight-binding model of fcc clusters},
	volume = {47},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.47.10675},
	doi = {10.1103/PhysRevB.47.10675},
	abstract = {A lattice-gas Monte Carlo method is used to simulate metallic fcc clusters at finite temperatures. A tight-binding model including s and p electrons has been derived for reproducing the free-electron-like energy band for the bulk metal and this model is used for calculating the electronic structures of the fcc cluster. The resulting level-spacing distribution at the Fermi energy is a Wigner distribution. The width of the distribution in small clusters is smaller than that calculated from the bulk density of states. In the lattice gas clusters the energy gaps related to the electronic magic numbers do not show up at the Fermi level. The energy between the last occupied and the first unoccupied levels is, on average, larger than other level spacings near the Fermi level.},
	number = {16},
	journal = {Physical Review B},
	author = {Mansikka-aho, J. and Manninen, M. and Hammar\'{e}n, E.},
	month = apr,
	year = {1993},
	pages = {10675}
},

@article{kresse_ultrasoft_1999,
	title = {From ultrasoft pseudopotentials to the projector augmented-wave method},
	volume = {59},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.59.1758},
	doi = {10.1103/PhysRevB.59.1758},
	abstract = {The formal relationship between ultrasoft {(US)} Vanderbilt-type pseudopotentials and Bl\"{o}chl{\textquoteright}s projector augmented wave {(PAW)} method is derived. It is shown that the total energy functional for {US} pseudopotentials can be obtained by linearization of two terms in a slightly modified {PAW} total energy functional. The Hamilton operator, the forces, and the stress tensor are derived for this modified {PAW} functional. A simple way to implement the {PAW} method in existing plane-wave codes supporting {US} pseudopotentials is pointed out. In addition, critical tests are presented to compare the accuracy and efficiency of the {PAW} and the {US} pseudopotential method with relaxed core all electron methods. These tests include small molecules {(H2}, {H2O}, Li2, N2, F2, {BF3}, {SiF4)} and several bulk systems (diamond, Si, V, Li, Ca, {CaF2}, Fe, Co, Ni). Particular attention is paid to the bulk properties and magnetic energies of Fe, Co, and Ni.},
	number = {3},
	journal = {Physical Review B},
	author = {Kresse, G. and Joubert, D.},
	month = jan,
	year = {1999},
	pages = {1758--1775}
},

@article{wu_evolution_1996,
	title = {Evolution of the Electronic Structure of Small Vanadium Clusters from Molecular to Bulklike},
	volume = {77},
	url = {http://link.aps.org/doi/10.1103/PhysRevLett.77.2436},
	doi = {10.1103/PhysRevLett.77.2436},
	abstract = {The evolution of the electronic structure of Vn clusters is probed by photoelectron spectroscopy {(PES)} at 3.49, 4.66, and 6.42 {eV} photon energies. Three regions of spectral evolution are distinctly observed as a function of cluster size: molecularlike behavior for n = 3{\textendash}12; transition from molecular to bulklike for n = 13{\textendash}17; gradual convergence to bulk for n{\textgreater}17, for which a surfacelike feature is observed to slowly merge into the bulk feature near n = 60. The {PES} spectra provide an atom-by-atom view of the evolution of the electronic structure of the Vn clusters from molecular to bulklike.},
	number = {12},
	journal = {Physical Review Letters},
	author = {Wu, Hongbin and Desai, Sunil R. and Wang, {Lai-Sheng}},
	year = {1996},
	pages = {2436}
},

@article{turner_selective_2008,
	title = {Selective oxidation with dioxygen by gold nanoparticle catalysts derived from 55-atom clusters},
	volume = {454},
	issn = {0028-0836},
	url = {http://dx.doi.org/10.1038/nature07194},
	doi = {10.1038/nature07194},
	number = {7207},
	journal = {Nature},
	author = {Turner, Mark and Golovko, Vladimir B. and Vaughan, Owain P. H. and Abdulkin, Pavel and {Berenguer-Murcia}, Angel and Tikhov, Mintcho S. and Johnson, Brian F. G. and Lambert, Richard M.},
	year = {2008},
	pages = {981--983}
},

@article{penzar_self-consistent_1991,
	title = {The self-consistent spheroidal jellium model of open-shell monovalent metal clusters},
	volume = {19},
	issn = {0178-7683},
	url = {http://www.springerlink.com.globalproxy.cvt.dk/content/l053846533tp6527/},
	doi = {10.1007/BF01448267},
	number = {1-4},
	journal = {Zeitschrift f?r Physik D Atoms, Molecules and Clusters},
	author = {Penzar, Z. and Ekardt, W.},
	month = mar,
	year = {1991},
	pages = {109--111}
},

@article{chen_catalytically_2008,
	title = {Catalytically active gold on ordered titania supports},
	volume = {37},
	url = {http://pubs.rsc.org/en/Content/ArticleLanding/2008/CS/b707318f},
	doi = {10.1039/B707318F},
	abstract = {Almost two decades have passed since supported Au nanoparticles were found to be active for {CO} oxidation. This discovery inspired extensive research addressing the origin of the unique properties of supported Au nanoparticles, the design and synthesis of potentially technical Au catalysts, and the extension of Au c
    Gold - Chemistry, Materials and Catalysis},
	number = {9},
	journal = {Chem. Soc. Rev.},
	author = {Chen, Mingshu and Goodman, D. Wayne},
	month = jul,
	year = {2008},
	pages = {1860--1870}
},

@article{lopez_catalytic_2002,
	title = {Catalytic {CO} Oxidation by a Gold Nanoparticle:  A Density Functional Study},
	volume = {124},
	shorttitle = {Catalytic {CO} Oxidation by a Gold Nanoparticle},
	url = {http://dx.doi.org/10.1021/ja026998a},
	doi = {10.1021/ja026998a},
	abstract = {Gold is usually considered very noble. It does not oxidize, and the surface of gold cannot adsorb most molecules from the gas phase. Yet it has been found that nanometer size gold particles on different oxide supports can act as catalysts even at or below room temperature. We present self-consistent density functional calculations showing that even an isolated Au10 cluster should be able to catalyze the {CO} oxidation reaction even below room temperature. We use the calculations to analyze the origin of this effect and suggest that the extraordinary reactivity can be traced back to special reaction geometries available at small particles in combination with an enhanced ability of low coordinated gold atoms to interact with molecules from the surroundings.},
	number = {38},
	journal = {Journal of the American Chemical Society},
	author = {Lopez, Nuria and N?rskov, Jens K.},
	year = {2002},
	pages = {11262--11263},
	annote = {{PMID:} 12236728}
},

@article{wang_electronic_1994,
	title = {Electronic Structure Pseudopotential Calculations of Large (.apprx.1000 Atoms) Si Quantum Dots},
	volume = {98},
	issn = {0022-3654},
	url = {http://dx.doi.org/10.1021/j100059a032},
	doi = {10.1021/j100059a032},
	number = {8},
	journal = {J. Phys. Chem.},
	author = {Wang, Lin Wang and Zunger, Alex},
	year = {1994},
	pages = {2158--2165}
},

@article{knight_alkali_1987,
	title = {Alkali metal clusters and the jellium model},
	volume = {134},
	issn = {0009-2614},
	url = {http://www.sciencedirect.com/science/article/pii/0009261487800027},
	doi = {16/0009-2614(87)80002-7},
	abstract = {{{\textless}p{\textgreater}{\textless}br/{\textgreater}The} application of the jellium model and the resulting quantum shell structure for metal clusters is examined in the light of theoretical calculations and experimental observations. Objections to the jellium model by Kappes, Schar, R\"{a}di and Schumacher appear to be based on misunderstandings of the model and on inadequate experiments.{\textless}/p{\textgreater}},
	number = {1},
	journal = {Chemical Physics Letters},
	author = {Knight, W. D. and De Heer, Walt A. and Saunders, Winston A. and Clemenger, Keith and Chou, M. Y. and Cohen, Marvin L.},
	month = feb,
	year = {1987},
	pages = {1--5}
},

@article{chou_total_1984,
	title = {Total energies, abundances, and electronic shell structure of lithium, sodium, and potassium clusters},
	volume = {52},
	issn = {0038-1098},
	url = {http://www.sciencedirect.com/science/article/pii/0038109884907257},
	doi = {16/0038-1098(84)90725-7},
	abstract = {{{\textless}p{\textgreater}{\textless}br/{\textgreater}The} total energies of lithium, sodium and potassium clusters are computed as a function of N, the number of atoms in a cluster, using a jellium local-density-functional scheme. The calculated binding energy change shows discontinuities at certain cluster sizes because of the existence of electronic shell structure. This is consistent with the abundance discontinuities found in the mass spectrum for sodium. Predictions of the mass spectra are made for lithium and potassium clusters. The ionization energies for individual clusters are calculated and these also show shell structure.{\textless}/p{\textgreater}},
	number = {7},
	journal = {Solid State Communications},
	author = {Chou, M. Y. and Cleland, Andrew and Cohen, Marvin L.},
	month = nov,
	year = {1984},
	pages = {645--648}
},

@article{katakuse_mass_1985,
	title = {Mass distributions of copper, silver and gold clusters and electronic shell structure},
	volume = {67},
	issn = {0168-1176},
	url = {http://www.sciencedirect.com/science/article/pii/0168117685800215},
	doi = {16/0168-1176(85)80021-5},
	abstract = {{{\textless}p{\textgreater}{\textless}br/{\textgreater}Mass} distribution of copper {(Cu)n+}, silver {(Ag)n+} and gold {(Au)n+} clusters were investigated up to cluster size n = 250. The clusters were produced by bombardment of 10 {keV} Xe ions and were analyzed using a sector-type mass spectrometer. The mass distributions for these metal clusters were similar. The ion intensity of clusters decreased with increasing cluster size, n. Superimposed on this general decrease, two types of anomalies were observed. One anomaly was a regular variation of ion intensity between odd and even numbers of n, where the intensity of odd-n clusters was greater than that of even-n. The other anomaly was a discontinuous variation of cluster ion intensity at peculiar numbers of n. These numbers were 3, 9, 21, 35, 41, 59, 93, 139 and {\textasciitilde} 200. This behavior can be explained by a one-electron shell model in which electrons are bound in a spherically symmetric potential well.{\textless}/p{\textgreater}},
	number = {2},
	journal = {International Journal of Mass Spectrometry and Ion Processes},
	author = {Katakuse, I. and Ichihara, T. and Fujita, Y. and Matsuo, T. and Sakurai, T. and Matsuda, H.},
	month = nov,
	year = {1985},
	pages = {229--236}
},

@article{zhai_chemisorption_2005,
	title = {Chemisorption sites of {CO} on small gold clusters and transitions from chemisorption to physisorption},
	volume = {122},
	issn = {00219606},
	url = {http://link.aip.org/link/JCPSA6/v122/i5/p051101/s1&Agg=doi},
	doi = {10.1063/1.1850091},
	number = {5},
	journal = {The Journal of Chemical Physics},
	author = {Zhai, {Hua-Jin} and Wang, {Lai-Sheng}},
	year = {2005},
	pages = {051101}
},

@article{bachelet_pseudopotentials_1982,
	title = {Pseudopotentials that work: From H to Pu},
	volume = {26},
	shorttitle = {Pseudopotentials that work},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.26.4199},
	doi = {10.1103/PhysRevB.26.4199},
	abstract = {Recent developments have enabled pseudopotential methods to reproduce accurately the results of all-electron calculations for the self-consistent electronic structure of atoms, molecules, and solids. The properties of these potentials are discussed in the context of earlier approaches, and their numerous recent successful applications are summarized. While the generation of these pseudopotentials from all-electron atom calculations is straightforward in principle, detailed consideration of the differences in physics of various groups of atoms is necessary to achieve pseudopotentials with the most desirable attributes. One important attribute developed here is optimum transferability to various systems. Another is the ability to be fitted with a small set of analytic functions useful with a variety of wave-function representations. On the basis of these considerations, a consistent set of pseudopotentials has been developed for the entire Periodic Table. Relativistic effects are included in a way that enables the potentials to be used in nonrelativistic formulations. The scheme used to generate the numerical potentials, the fitting procedure, and the testing of the fit are discussed. Representative examples of potentials are shown that display attributes spanning the set. A complete tabulation of the fitted potentials is given along with a guide to its use.},
	number = {8},
	journal = {Physical Review B},
	author = {Bachelet, G. B. and Hamann, D. R. and Schl\"{u}ter, M.},
	month = oct,
	year = {1982},
	pages = {4199--4228}
},

@article{kristensen_hybrid_2011-1,
	title = {Hybrid Parallel Programming for Blue {Gene/P}},
	volume = {12},
	issn = {1895-1767},
	url = {http://www.scpe.org/index.php/scpe/article/view/719/320},
	number = {2},
	journal = {Scalable Computing: Practice and Experience},
	author = {Kristensen, Mads and Happe, Hans and Vinter, Brian},
	month = jul,
	year = {2011},
	note = {The concept of massively parallel processors has been taken to the extreme with the introduction of the {BlueGene} architectures from {IBM.} With hundreds of thousands of processors in one machine the parallelism is extreme, but so are the techniques that must be applied to obtain performance with that many processors. In this work we present optimizations of a Grid-based projector-augmented wave method software, {GPAW}, for the Blue {Gene/P} architecture. The improvements are achieved by exploring the advantage of shared and distributed memory programming also known as hybrid programming and blocked communication to improve latency hiding. The work focuses on optimizing a very time consuming operation in {GPAW}, the stencil operation, and different hybrid programming approaches are evaluated. The work succeeds in demonstrating a hybrid programming model, which is clearly beneficial compared to the original flat programming model. In total an improvement of 1.94 compared to the original implementation is obtained. The results we demonstrate here are reasonably general and may be applied to other stencil codes.}
},

@article{schmidbaur_understanding_2005,
	title = {Understanding gold chemistry through relativity},
	volume = {311},
	issn = {0301-0104},
	url = {http://www.sciencedirect.com/science/article/pii/S0301010404005270},
	doi = {10.1016/j.chemphys.2004.09.023},
	abstract = {Gold chemistry is briefly reviewed indicating areas where a consideration of relativistic effects has led to major advances in the understanding of the special role of gold among the elements in the periodic table. On this basis, the unique properties of gold atoms and clusters, bulk gold and its surface, molecular and supramolecular compounds of gold, with aurophilic interactions, can be qualitatively rationalized or even quantitatively reproduced. A few complementary illustrative examples are given, where aurophilic bonding is instrumental in promoting auration of weakly acidic hydrocarbons {XYCH2} to give dimetallated compounds {XYC(AuL)2}, the structures of which show intimate interactions in the triangular {CAu2} unit.},
	number = {1-2},
	journal = {Chemical Physics},
	author = {Schmidbaur, Hubert and Cronje, Stephanie and Djordjevic, Bratislav and Schuster, Oliver},
	month = apr,
	year = {2005},
	keywords = {Relativistic effects},
	pages = {151--161}
},

@article{manninen_shell_1993,
	title = {Shell structure and level spacing distribution in metallic clusters},
	volume = {26},
	issn = {0178-7683, 1434-6079},
	url = {http://www.springerlink.com.globalproxy.cvt.dk/content/v858pkp8650421v8/},
	doi = {10.1007/BF01429100},
	journal = {Zeitschrift f?r Physik D Atoms, Molecules and Clusters},
	author = {Manninen, M. and Mansikka-aho, J. and Hammar?n, E.},
	month = mar,
	year = {1993},
	pages = {28--32}
},

@article{mortensen_real-space_2005-1,
	title = {Real-space grid implementation of the projector augmented wave method},
	volume = {71},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.71.035109},
	doi = {10.1103/PhysRevB.71.035109},
	number = {3},
	journal = {Physical Review B},
	author = {Mortensen, J. J. and Hansen, L. B. and Jacobsen, K. W.},
	month = jan,
	year = {2005},
	pages = {035109}
},

@article{katakuse_mass_1986,
	title = {Mass distributions of negative cluster ions of copper, silver, and gold},
	volume = {74},
	issn = {0168-1176},
	url = {http://www.sciencedirect.com/science/article/pii/0168117686850212},
	doi = {16/0168-1176(86)85021-2},
	abstract = {{{\textless}p{\textgreater}{\textless}br/{\textgreater}Mass} distributions of negative cluster ions of copper {(Cu)n-}, silver {(Ag)n-}, and gold {(Au)n-} obtained by the bombardment of metal sheets with Xe ions were investigated up to cluster size n = 250 and were compared with those of the positive cluster ions. The mass spectra were obtained under the same conditions as previously employed to study positive cluster ions and the behaviour of the mass distributions of the negative cluster ions were very similar to those of the positive cluster ions. The ion intensity of the clusters decreased with increasing cluster size, n, and two types of anomaly were observed. One was a regular variation of the ion intensity between odd and even values of n, where the intensity of odd-n clusters was greater than that of even-n, which is explained by pairing of the electrons. The other anomaly was a discontinuous variation of ion intensity at specific numbers n = 1, 7, 17, 19, 33, 39, 57, 91, 137, and 197. In the mass spectra of positive cluster ions, these were 3, 9, 19, 21, 35, 41, 59, 93, 139, and 199. It is confirmed from this intensity behaviour that a one-electron shell model can be applied to explain the stability of those metal clusters in which s valence electrons are bound in a spherically symmetric potential well.{\textless}/p{\textgreater}},
	number = {1},
	journal = {International Journal of Mass Spectrometry and Ion Processes},
	author = {Katakuse, I. and Ichihara, T. and Fujita, Y. and Matsuo, T. and Sakurai, T. and Matsuda, H.},
	month = dec,
	year = {1986},
	pages = {33--41}
},

@article{koskinen_configuration-interaction_1994,
	title = {Configuration-interaction calculations of jellium clusters by the nuclear shell model},
	volume = {49},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.49.8418},
	doi = {10.1103/PhysRevB.49.8418},
	abstract = {Configuration-interaction {(CI)} calculations are performed on Na clusters of up to 20 atoms within the spherical jellium model, with particular attention paid to the magic clusters with N=2, 8, and 20. The interacting valence electrons are assumed to move in the Coulomb field of the jellium core. The numerical work is carried out by the nuclear-structure code oxbash modified to handle {LS} coupling. The many-particle bases are constructed of harmonic-oscillator single-particle states extending over 11 major shells and, alternatively, of single-particle states generated by the local-spin-density approximation {(LSDA).} The calculated quantities include ground- and excited state energies, ionization potentials, and photoabsorption cross sections. The microscopic structure of the dominating plasmon excitation is studied in neutral and ionized clusters. Results of the {LSDA}, where applicable, are found to be in substantial agreement with the {CI} results. Convergence problems are addressed and are found hard to overcome for the larger clusters studied. {Tamm-Dancoff} approximation and random-phase approximation results are simulated by suitable restrictions of the {CI} space.},
	number = {12},
	journal = {Physical Review B},
	author = {Koskinen, M. and Manninen, M. and Lipas, P. O.},
	month = mar,
	year = {1994},
	pages = {8418}
},

@article{brodersen_understanding_????,
	title = {Understanding the catalytic activity of gold nanoparticles through multi-scale simulations},
	issn = {0021-9517},
	url = {http://www.sciencedirect.com/science/article/pii/S0021951711002673},
	doi = {10.1016/j.jcat.2011.08.016},
	abstract = {We investigate how the chemical reactivity of gold nanoparticles depends on the cluster size and shape using a combination of simulation techniques at different length scales, enabling us to model at the atomic level the shapes of clusters in the size range relevant for catalysis. The detailed atomic configuration of a nanoparticle with a given number of atoms is calculated by first finding overall cluster shapes with low energy and approximately the right size, and then using Metropolis Monte Carlo simulations to identify the detailed atomic configuration. The equilibrium number of low-coordinated active sites is found, and their reactivities are extracted from models based on Density Functional Theory calculations. This enables us to determine the chemical activity of clusters in the same range of particle sizes that is accessible experimentally. The variation of reactivity with particle size is in excellent agreement with experiments, and we conclude that the experimentally observed trends are mostly explained by the high reactivity of under-coordinated corner atoms on the gold clusters. Other effects, such as the effect of the substrate, may influence the reactivities significantly, but the presence of under-coordinated atoms is sufficient to explain the overall trend.},
	number = {0},
	journal = {Journal of Catalysis},
	author = {Brodersen, Simon H. and Gr\~{A}{\c\ }nbjerg, Ulrik and Hvolb\~{A}{\textbrokenbar}k, Britt and Schi\~{A}{\c\ }tz, Jakob},
	keywords = {{DFT}, Gold catalysis, Monte Carlo, Multi-scale modelling}
},

@article{pearson_principle_1993,
	title = {The principle of maximum hardness},
	volume = {26},
	url = {http://dx.doi.org/10.1021/ar00029a004},
	doi = {10.1021/ar00029a004},
	number = {5},
	journal = {Accounts of Chemical Research},
	author = {Pearson, Ralph G.},
	month = may,
	year = {1993},
	pages = {250--255}
},

@article{muscat_interpretation_1974,
	title = {The interpretation of work-function variation in alkali chemisorption from the atomic viewpoint},
	volume = {7},
	issn = {0022-3719},
	url = {http://iopscience.iop.org.globalproxy.cvt.dk/0022-3719/7/15/012},
	doi = {10.1088/0022-3719/7/15/012},
	number = {15},
	journal = {Journal of Physics C: Solid State Physics},
	author = {Muscat, J P and Newns, D M},
	month = aug,
	year = {1974},
	pages = {2630--2644}
},

@article{haberland_melting_2005,
	title = {Melting of Sodium Clusters: Where Do the Magic Numbers Come from?},
	volume = {94},
	shorttitle = {Melting of Sodium Clusters},
	url = {http://link.aps.org/doi/10.1103/PhysRevLett.94.035701},
	doi = {10.1103/PhysRevLett.94.035701},
	abstract = {Melting temperatures of Na clusters show size-dependent fluctuations that have resisted interpretation so far. Here we discuss that these temperatures, in fact, cannot be expected to exhibit an easily understandable behavior. The energy and entropy differences between the liquid and the solid clusters turn out to be much more relevant parameters. They exhibit pronounced maxima that correlate well with geometrical shell closings, demonstrating the importance of geometric structure for the melting process. Icosahedral symmetry dominates, a conclusion corroborated by new photoelectron spectra measured on cold cluster anions. In the vicinity of the geometrical shell closings the measured entropy change upon melting is in good agreement with a simple combinatorial model.},
	number = {3},
	journal = {Physical Review Letters},
	author = {Haberland, Hellmut and Hippler, Thomas and Donges, J\"{o}rn and Kostko, Oleg and Schmidt, Martin and von Issendorff, Bernd},
	month = jan,
	year = {2005},
	pages = {035701}
},

@article{ekardt_size_1988,
	title = {Size effects in the electronic properties of hydrogen and helium embedded in small metal clusters: The self-consistent spherical-jellium-particle model},
	volume = {37},
	shorttitle = {Size effects in the electronic properties of hydrogen and helium embedded in small metal clusters},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.37.9993},
	doi = {10.1103/PhysRevB.37.9993},
	abstract = {The electronic properties of H and He, as the simplest examples for reactive and inert atomic systems embedded in small metal clusters, are investigated within the self-consistent spherical-jellium-particle model. Physical properties of interest are the modification of the electronic properties of the jellium particle (as a model for real clusters of the sp-bonded metals) by light impurities and vice versa, the modification of the free-atom properties when the atom is embedded in a metallic host which exhibits size-dependent quantum-mechanical properties. Quantities investigated include size-dependent impurity ionization potentials, relaxation shifts and static screening properties, size-dependent impurity immersion energies, and size-dependent impurity-induced quenching of the collective modes in small metal particles. Among other predictions it is demonstrated how the so-called magic numbers are modified by impurity embedding. The experimental verification of these predictions could give additional evidence for the electronic shell model for these particles.},
	number = {17},
	journal = {Physical Review B},
	author = {Ekardt, W.},
	month = jun,
	year = {1988},
	pages = {9993}
},

@article{rubio_theoretical_1989,
	title = {Theoretical study of the stability of X N n (n=?1, 0, +1, +2; {X=Ag}, {Cu;N?25)} clusters as a function of size using a non-local density functional formalism},
	volume = {12},
	issn = {0178-7683},
	shorttitle = {Theoretical study of the stability of X N n (n=?},
	url = {http://www.springerlink.com.globalproxy.cvt.dk/content/w284lm7n06168l77/},
	doi = {10.1007/BF01426939},
	number = {1-4},
	journal = {Zeitschrift f?r Physik D Atoms, Molecules and Clusters},
	author = {Rubio, A. and Balb?s, L. C. and Vega, A.},
	month = mar,
	year = {1989},
	pages = {209--211}
},

@article{hamann_norm-conserving_1979,
	title = {{Norm-Conserving} Pseudopotentials},
	volume = {43},
	url = {http://link.aps.org/doi/10.1103/PhysRevLett.43.1494},
	doi = {10.1103/PhysRevLett.43.1494},
	abstract = {A very simple procedure to extract pseudopotentials from ab initio atomic calculations is presented. The pseudopotentials yield exact eigenvalues and nodeless eigenfunctions which agree with atomic wave functions beyond a chosen radius rc. Moreover, logarithmic derivatives of real and pseudo wave functions and their first energy derivatives agree for r{\textgreater}rc guaranteeing excellent transferability of the pseudopotentials.},
	number = {20},
	journal = {Physical Review Letters},
	author = {Hamann, D. R. and Schl\"{u}ter, M. and Chiang, C.},
	month = nov,
	year = {1979},
	pages = {1494--1497}
},

@article{goedecker_separable_1996,
	title = {Separable dual-space Gaussian pseudopotentials},
	volume = {54},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.54.1703},
	doi = {10.1103/PhysRevB.54.1703},
	abstract = {We present pseudopotential coefficients for the first two rows of the Periodic Table. The pseudopotential is of an analytic form that gives optimal efficiency in numerical calculations using plane waves as a basis set. At most, seven coefficients are necessary to specify its analytic form. It is separable and has optimal decay properties in both real and Fourier space. Because of this property, the application of the nonlocal part of the pseudopotential to a wave function can be done efficiently on a grid in real space. Real space integration is much faster for large systems than ordinary multiplication in Fourier space, since it shows only quadratic scaling with respect to the size of the system. We systematically verify the high accuracy of these pseudopotentials by extensive atomic and molecular test calculations. {\textcopyright} 1996 The American Physical Society.},
	number = {3},
	journal = {Physical Review B},
	author = {Goedecker, S. and Teter, M. and Hutter, J.},
	month = jul,
	year = {1996},
	pages = {1703--1710}
},

@article{iniguez_magic_1986,
	title = {Magic numbers of sodium clusters},
	volume = {57},
	issn = {0038-1098},
	url = {http://www.sciencedirect.com/science/article/pii/0038109886906769},
	doi = {16/0038-1098(86)90676-9},
	abstract = {{{\textless}p{\textgreater}{\textless}br/{\textgreater}The} cohesive energy Ec of crystalline-like b.c.c. and f.c.c. sodium clusters is calculated as a function of the number of atoms in the cluster using the density functional formalism. The maxima of Ec define the theoretical magic numbers for crystalline clusters. A comparison with theoretical results using the jellium background model and with experimental magic numbers obtained by Knight and co-workers suggests that sodium clusters prepared in those expeiments are in a disordered liquid-like or amorphous state.{\textless}/p{\textgreater}},
	number = {1},
	journal = {Solid State Communications},
	author = {I\~{n}iguez, M. P. and Alonso, J. A. and Balbas, L. C.},
	month = jan,
	year = {1986},
	pages = {85--88}
},

@article{kostko_photoelectron_2005,
	title = {Photoelectron spectra of Nan- and Cun- with n=20-40: observation of surprising similarities},
	volume = {34},
	issn = {1434-6060},
	shorttitle = {Photoelectron spectra of Nan- and Cun- with n = 20{\textendash}40},
	url = {http://www.springerlink.com.globalproxy.cvt.dk/content/t4v5231740302628/},
	doi = {10.1140/epjd/e2005-00099-3},
	number = {1-3},
	journal = {The European Physical Journal D},
	author = {Kostko, O. and Morgner, N. and Astruc Hoffmann, M. and von Issendorff, B.},
	month = jul,
	year = {2005},
	pages = {133--137}
},

@article{hartwigsen_relativistic_1998,
	title = {Relativistic separable dual-space Gaussian pseudopotentials from H to Rn},
	volume = {58},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.58.3641},
	doi = {10.1103/PhysRevB.58.3641},
	abstract = {We generalize the concept of separable dual-space Gaussian pseudopotentials to the relativistic case. This allows us to construct this type of pseudopotential for the whole Periodic Table, and we present a complete table of pseudopotential parameters for all the elements from H to Rn. The relativistic version of this pseudopotential retains all the advantages of its nonrelativistic version. It is separable by construction, it is optimal for integration on a real-space grid, it is highly accurate, and, due to its analytic form, it can be specified by a very small number of parameters. The accuracy of the pseudopotential is illustrated by an extensive series of molecular calculations.},
	number = {7},
	journal = {Physical Review B},
	author = {Hartwigsen, C. and Goedecker, S. and Hutter, J.},
	year = {1998},
	pages = {3641--3662}
},

@article{hvolbaek_catalytic_2007,
	title = {Catalytic activity of Au nanoparticles},
	volume = {2},
	issn = {1748-0132},
	url = {http://www.sciencedirect.com/science/article/pii/S1748013207701135},
	doi = {16/S1748-0132(07)70113-5},
	abstract = {{{\textless}p{\textgreater}{\textless}br/{\textgreater}Au} is usually viewed as an inert metal, but surprisingly it has been found that Au nanoparticles less than 3-5 nm in diameter are catalytically active for several chemical reactions. We discuss the origin of this effect, focusing on the way in which the chemical activity of Au may change with particle size. We find that the fraction of low-coordinated Au atoms scales approximately with the catalytic activity, suggesting that atoms on the corners and edges of Au nanoparticles are the active sites. This effect is explained using density functional calculations.{\textless}/p{\textgreater}},
	number = {4},
	journal = {Nano Today},
	author = {Hvolb{\ae}k, Britt and Janssens, Ton {V.W.} and Clausen, Bjerne S. and Falsig, Hanne and Christensen, Claus H. and N?rskov, Jens K.},
	month = aug,
	year = {2007},
	pages = {14--18}
},

@article{barnard_predicting_2006,
	title = {Predicting the Shape and Structure of {Face-Centered} Cubic Gold Nanocrystals Smaller than 3 nm},
	volume = {7},
	issn = {1439-7641},
	url = {http://onlinelibrary.wiley.com.globalproxy.cvt.dk/doi/10.1002/cphc.200600107/abstract},
	doi = {10.1002/cphc.200600107},
	abstract = {Although a number of computational studies have examined the relative stability of icosahedral and decahedral gold clusters from 1 to 3 nm in size, few studies have focussed on the variety of face-centered cubic (fcc) nanoparticles in this size regime. In most cases small fcc gold particles are assumed to adopt the truncated octahedral shape, but in light of the fact that the shape and structure of gold nanoparticles is known to vary, the relative stability of fcc polyhedra may change with size. Presented here are results of first-principles calculations investigating the preferred shape of gold particles less than 3 nm in size. Our results indicate that the equilibrium shape of fcc gold nanoparticles less than 1 nm is the cuboctahedron, but this shape rapidly becomes energetically unstable with respect to the truncated octahedron, octahedron and truncated cube shapes as the size increases.},
	number = {7},
	journal = {{ChemPhysChem}},
	author = {Barnard, Amanda S and Curtiss, Larry A},
	month = jul,
	year = {2006},
	keywords = {ab initio calculations, Density functional calculations, Gold, nanostructures, solid-state structures},
	pages = {1544--1553}
},

@book{goodman_catalysis_2004,
	title = {Catalysis by Supported Gold Nanoclusters},
	publisher = {Marcel Dekker: New York},
	author = {Goodman, {D.W.}},
	year = {2004}
},

@article{soler_metallic_2000,
	title = {Metallic bonding and cluster structure},
	volume = {61},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.61.5771},
	doi = {10.1103/PhysRevB.61.5771},
	abstract = {Knowledge of the structure of clusters is essential to predict many of their physical and chemical properties. Using a many-body semiempirical Gupta potential (to perform global minimizations), and first-principles density functional calculations (to confirm the energy ordering of the local minima), we have recently found {[Phys.} Rev. Lett. 81, 1600 (1998)] that there are many intermediate-size disordered gold nanoclusters with energy near or below the lowest-energy ordered structure. This is especially surprising because we studied {\textquotedblleft}magic{\textquotedblright} cluster sizes, for which very compact-ordered structures exist. Here, we show how the analysis of the local stress can be used to understand the physical origin of this amorphization. We find that the compact ordered structures, which are very stable for pair potentials, are destabilized by the tendency of metallic bonds to contract at the surface, because of the decreased coordination. The amorphization is also favored by the relatively low energy associated to bondlength and coordination disorder in metals. Although these are very general properties of metallic bonding, we find that they are especially important in the case of gold, and we predict some general trends in the tendency of metallic clusters towards amorphous structures.},
	number = {8},
	journal = {Physical Review B},
	author = {Soler, Jos\'{e} M. and Beltr\'{a}n, Marcela R. and Michaelian, Karo and Garz\'{o}n, Ignacio L. and Ordej\'{o}n, Pablo and {S\'{a}nchez-Portal}, Daniel and Artacho, Emilio},
	month = feb,
	year = {2000},
	pages = {5771}
},

@incollection{krause_ab_2005,
	address = {Berlin, Heidelberg},
	title = {Ab Initio Simulation of Clusters: Relativistic Effects in Structure and Bonding of Noble Metal Nanoparticles},
	isbn = {978-3-540-22943-8},
	shorttitle = {Ab Initio Simulation of Clusters},
	url = {http://www.springerlink.com.globalproxy.cvt.dk/content/q77135u311k430l1/},
	booktitle = {High Performance Computing in Science and Engineering{\textquoteright} 04},
	publisher = {Springer Berlin Heidelberg},
	author = {Moseler, M. and H\"{a}kkinen, H. and Issendorff, B.},
	editor = {Krause, Egon and J\"{a}ger, Willi and Resch, Michael},
	year = {2005},
	pages = {95--105}
},

@article{vanderbilt_soft_1990,
	title = {Soft self-consistent pseudopotentials in a generalized eigenvalue formalism},
	volume = {41},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.41.7892},
	doi = {10.1103/PhysRevB.41.7892},
	abstract = {A new approach to the construction of first-principles pseudopotentials is described. The method allows transferability to be improved systematically while holding the cutoff radius fixed, even for large cutoff radii. Novel features are that the pseudopotential itself becomes charge-state dependent, the usual norm-conservation constraint does not apply, and a generalized eigenproblem is introduced. The potentials have a separable form well suited for plane-wave solid-state calculations, and show promise for application to first-row and transition-metal systems.},
	number = {11},
	journal = {Physical Review B},
	author = {Vanderbilt, David},
	month = apr,
	year = {1990},
	pages = {7892--7895}
},

@article{deegan_total_1969,
	title = {Total Energy of {d-Band} Metals: {Alkaline-Earth} and Noble Metals},
	volume = {186},
	shorttitle = {Total Energy of {d-Band} Metals},
	url = {http://link.aps.org/doi/10.1103/PhysRev.186.619},
	doi = {10.1103/PhysRev.186.619},
	abstract = {We consider the sum of the one-electron energies of the occupied bands for a metal which has d bands interacting with nearly-free-electron bands. Using Hubbard's hybrid form of the {Korringa-Kohn-Rostoker} band-structure method, we consistently retain terms in the energy to first order in the width of the d scattering resonance. For the alkaline-earth and noble metals (the metals at each extreme of the transition series), it is shown that the lowest-order effect of the interaction between the d bands and the free-electron bands, and, in the case of a noble metal, also the effect of the finite width of the full d bands, results in a simple net contribution to the total energy given by {Ud=(10?/?)ln({\textbar}?0-?F{\textbar}/?0)}, where ?0 and ? are the energy and width of the d scattering resonance, and {?F} is the Fermi energy for the unperturbed free-electron band. It is shown that this term is to be added to the usual pseudopotential contribution to the total energy, where, if the pseudopotential is expressed in Ziman's phase-shift formulation, the d phase shift is to be replaced by the residual phase shift which remains after the resonance part is extracted. It is also shown that the term Ud gives a negligibly small contribution to the cohesive energy and to the compressibility of Cu, indicating that the d-band contributions to these properties are to be found either in the volume dependence of the energy of the d resonance, or in contributions to the total energy of the metal other than that of the total band-structure energy.},
	number = {3},
	journal = {Physical Review},
	author = {Deegan, R. A.},
	month = oct,
	year = {1969},
	pages = {619}
},

@article{reimann_magic_1997,
	title = {Magic triangular and tetrahedral clusters},
	volume = {56},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.56.12147},
	doi = {10.1103/PhysRevB.56.12147},
	abstract = {Using the methods of density functional theory and the jellium model we show that clusters with triangular [in two dimensions {(2D)]} or tetrahedral [in three dimensions {(3D)]} shapes have a strong shell structure and enhanced stability. Moreover, the shell closings correspond to the lowest magic numbers of a {2D} and {3D} harmonic oscillator and at the same time to the number of divalent atoms in close-packed triangles and tetrahedrons. Ab initio molecular dynamics simulations for Na and Mg clusters support the results of the jellium model.},
	number = {19},
	journal = {Physical Review B},
	author = {Reimann, S. M. and Koskinen, M. and H\"{a}kkinen, H. and Lindelof, P. E. and Manninen, M.},
	month = nov,
	year = {1997},
	pages = {12147}
},

@article{fernandez_planar_2006,
	title = {Planar and cagelike structures of gold clusters: Density-functional pseudopotential calculations},
	volume = {73},
	shorttitle = {Planar and cagelike structures of gold clusters},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.73.235433},
	doi = {10.1103/PhysRevB.73.235433},
	abstract = {We study why gold forms planar and cagelike clusters while copper and silver do not. We use density functional theory and norm-conserving pseudopotentials with and without a scalar relativistic component. For the exchange-correlation (xc) functional we use both the generalized gradient {(GGA)} and the local density {(LDA)} approximations. We find that planar Aun structures, with up to n=11, have lower energy than the three-dimensional isomers only with scalar-relativistic pseudopotentials and the {GGA.} In all other calculations, with more than six or seven noble metal atoms, we obtain three-dimensional {(3D)} structures. However, as a general trend we find that planar structures are more favorable with the {GGA} than with the {LDA.} In the total energy balance, kinetic energy favors planar and cage structures, while xc energy favors {3D} structures. As a second step, we construct cluster structures having only surface atoms with Oh, Td, and Ih symmetry. Then, assuming one valence electron per atom, we select those with 2(l+1)2 electrons (with l integer), which correspond to the filling of a spherical electronic shell formed by nodeless one-electron wave functions. Using scalar relativistic {GGA} molecular dynamics at T=600 K, we show that the cagelike structures of neutral Au32, Au50, and Au162 are metastable. Finally, we calculate the static polarizability of the two lowest-energy isomers of Aun clusters as a means to discriminate isomers with planar (or cagelike) geometry from those with compact structures. We also fit our data to a semiempirical relation for the size-dependent polarizability which involves the effective valence and kinetic energy components for the homogeneous and inhomogeneous electron densities. Analyzing that fit, we find that the dipole polarizability of gold clusters with planar and cagelike structures corresponds to the linear response of 1.56 delocalized valence electrons, suggesting a strong screening of the valence interactions due to the d electrons.},
	number = {23},
	journal = {Physical Review B},
	author = {Fern\'{a}ndez, Eva M. and Soler, Jos\'{e} M. and Balb\'{a}s, Luis C.},
	month = jun,
	year = {2006},
	pages = {235433}
},

@article{manninen_odd-even_1994,
	title = {Odd-even staggering in simple models of metal clusters},
	volume = {31},
	issn = {0178-7683},
	url = {http://www.springerlink.com.globalproxy.cvt.dk/content/h1g512430w6w7332/},
	doi = {10.1007/BF01445004},
	number = {4},
	journal = {Zeitschrift f\"{u}r Physik D Atoms, Molecules and Clusters},
	author = {Manninen, M. and Mansikka-aho, J. and Nishioka, H. and Takahashi, Y.},
	month = dec,
	year = {1994},
	pages = {259--267}
},

@article{daniel_gold_2004,
	title = {Gold Nanoparticles:  Assembly, Supramolecular Chemistry, {Quantum-Size-Related} Properties, and Applications toward Biology, Catalysis, and Nanotechnology},
	volume = {104},
	shorttitle = {Gold Nanoparticles},
	url = {http://dx.doi.org/10.1021/cr030698+},
	doi = {10.1021/cr030698+},
	number = {1},
	journal = {Chemical Reviews},
	author = {Daniel, {Marie-Christine} and Astruc, Didier},
	month = jan,
	year = {2004},
	pages = {293--346},
	annote = {{PMID:} 14719978}
},

@article{groenbeck_comparison_2005,
	title = {Comparison of the bonding in Au\_{8} and Cu\_{8}: A density functional theory study},
	volume = {71},
	shorttitle = {Comparison of the bonding in Au\_{8} and Cu\_{8}},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.71.073408},
	doi = {10.1103/PhysRevB.71.073408},
	abstract = {Octamer isomers of gold are investigated within the density functional theory and compared with results for copper. The stable isomer for gold is two dimensional, whereas it is three dimensional for copper. For both elements, an analysis of the electronic structure reveals a substantial hybridization between (n-1)d and ns orbitals. The preference of planar configurations for Au is traced to a sizable d-d overlap and d-electron delocalization. The calculated energetic ordering of Au8 isomers is, furthermore, shown to strongly depend on two computational approximations: the choice of exchange-correlation functional and treatment of semicore polarization.},
	number = {7},
	journal = {Physical Review B},
	author = {Gr\"{o}nbeck, Henrik and Broqvist, Peter},
	month = feb,
	year = {2005},
	pages = {073408}
},

@inproceedings{anderson_basic_1991,
	title = {Basic Linear Algebra Comrnunication Subprograms},
	isbn = {0-8186-2290-3},
	doi = {10.1109/DMCC.1991.633146},
	booktitle = {Distributed Memory Computing Conference, 1991. Proceedings., The Sixth},
	publisher = {{IEEE}},
	author = {Anderson, E. and Benzoni, A. and Dongarra, J. and Moulton, S. and Ostrouchov, S. and Tourancheau, B. and van de Geijn, R.},
	month = may,
	year = {1991},
	keywords = {Communication standards, Computer science, Data structures, Distributed computing, Large-scale systems, Lifting equipment, Linear algebra, Packaging, Software libraries, Software performance},
	pages = {287--290}
},

@article{nayak_magic_1997,
	title = {Magic numbers in supported metal clusters},
	volume = {56},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.56.6952},
	doi = {10.1103/PhysRevB.56.6952},
	abstract = {Relative stabilities of Ag clusters supported on a Ag(001) substrate have been studied using both the self-consistent {Korringa-Kohn-Rostoker{\textendash}Green{\textquoteright}s} function technique as well as molecular dynamics. Total-energy calculations reveal that unlike in the gas-phase clusters, the relative stability of the supported clusters are governed by the underlying geometry of the substrate leading to completely different magic numbers in two-dimensional systems.},
	number = {11},
	journal = {Physical Review B},
	author = {Nayak, Saroj K. and Jena, P. and Stepanyuk, V. S. and Hergert, W. and Wildberger, K.},
	year = {1997},
	pages = {6952}
},

@article{perdew_generalized_1996,
	title = {Generalized Gradient Approximation Made Simple},
	volume = {77},
	url = {http://link.aps.org/doi/10.1103/PhysRevLett.77.3865},
	doi = {10.1103/PhysRevLett.77.3865},
	abstract = {Generalized gradient approximations {(GGA's)} for the exchange-correlation energy improve upon the local spin density {(LSD)} description of atoms, molecules, and solids. We present a simple derivation of a simple {GGA}, in which all parameters (other than those in {LSD)} are fundamental constants. Only general features of the detailed construction underlying the {Perdew-Wang} 1991 {(PW91)} {GGA} are invoked. Improvements over {PW91} include an accurate description of the linear response of the uniform electron gas, correct behavior under uniform scaling, and a smoother potential.},
	number = {18},
	journal = {Physical Review Letters},
	author = {Perdew, John P. and Burke, Kieron and Ernzerhof, Matthias},
	month = oct,
	year = {1996},
	pages = {3865--3868}
},

@article{enkovaara_electronic_2010,
	title = {Electronic structure calculations with {GPAW:} a real-space implementation of the projector augmented-wave method},
	volume = {22},
	shorttitle = {Electronic structure calculations with {GPAW}},
	journal = {Journal of Physics: Condensed Matter},
	author = {Enkovaara, J. and Rostgaard, C. and Mortensen, J. J and Chen, J. and Du\l{}ak, M. and Ferrighi, L. and Gavnholt, J. and Glinsvad, C. and Haikola, V. and Hansen, H. A. and others},
	year = {2010},
	pages = {253202}
},

@article{teter_additional_1993,
	title = {Additional condition for transferability in pseudopotentials},
	volume = {48},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.48.5031},
	doi = {10.1103/PhysRevB.48.5031},
	abstract = {The chemical property of hardness is extremely important in the correct prediction of electron transfer between reacting chemical systems. Hardness is defined to be one-half the second derivative of the total energy of a chemical system with respect to the number of electrons. The requirement that the total energies of atom and pseudoatom match to second order with arbitrary changes in valence-state occupancy yields major decreases in the errors made when using pseudopotentials. The concept also clarifies the role of core density in pseudopotential application. A practical prescription is presented for generating such pseudopotentials and their corresponding core densities, and several ab initio results are compared with those of high-quality norm-conserving pseudopotentials. Significant improvements are found.},
	number = {8},
	journal = {Physical Review B},
	author = {Teter, Michael},
	year = {1993},
	pages = {5031--5041}
},

@inproceedings{choi_scalapack:_1992,
	title = {{ScaLAPACK:} a scalable linear algebra library for distributed memory
concurrent computers},
	isbn = {0-8186-2772-7},
	shorttitle = {{ScaLAPACK}},
	doi = {10.1109/FMPC.1992.234898},
	abstract = {The authors describe {ScaLAPACK}, a distributed memory version of the {LAPACK} software package for dense and banded matrix computations. Key design features are the use of distributed versions of the Level 3 {BLAS} as building blocks, and an object-oriented interface to the library routines. The square block scattered decomposition is described. The implementation of a distributed memory version of the right-looking {LU} factorization algorithm on the Intel Delta multicomputer is discussed, and performance results are presented that demonstrate the scalability of the algorithm},
	booktitle = {Frontiers of Massively Parallel Computation, 1992., Fourth Symposium on the},
	publisher = {{IEEE}},
	author = {Choi, J. and Dongarra, J. J and Pozo, R. and Walker, D. W},
	month = oct,
	year = {1992},
	keywords = {Algorithm design and analysis, Brillouin scattering, Concurrent computing, Contracts, Distributed computing, distributed memory concurrent computers, distributed memory systems, distributed memory version, Intel Delta multicomputer, Level 3 {BLAS}, library routines, Linear algebra, mathematics computing, matrix computations, object-oriented interface, object-oriented programming, performance, performance evaluation, right-looking {LU} factorization algorithm, Scalability, scalable linear algebra library, {ScaLAPACK}, Software libraries, software package, Software packages, Sparse matrices, square block scattered decomposition},
	pages = {120--127}
},

@article{matthey_enhanced_2007,
	title = {Enhanced Bonding of Gold Nanoparticles on Oxidized {TiO2(110)}},
	volume = {315},
	url = {http://www.sciencemag.org/content/315/5819/1692.abstract},
	doi = {10.1126/science.1135752},
	abstract = {We studied the nucleation of gold clusters on {TiO2(110)} surfaces in three different oxidation states by high-resolution scanning tunneling microscopy. The three {TiO2(110)} supports chosen were (i) reduced (having bridging oxygen vacancies), (ii) hydrated (having bridging hydroxyl groups), and (iii) oxidized (having oxygen adatoms). At room temperature, gold nanoclusters nucleate homogeneously on the terraces of the reduced and oxidized supports, whereas on the hydrated {TiO2(110)} surface, clusters form preferentially at the step edges. From interplay with density functional theory calculations, we identified two different {gold-TiO2(110)} adhesion mechanisms for the reduced and oxidized supports. The adhesion of gold clusters is strongest on the oxidized support, and the implications of this finding for catalytic applications are discussed.},
	number = {5819},
	journal = {Science},
	author = {Matthey, D. and Wang, J. G. and Wendt, S. and Matthiesen, J. and Schaub, R. and L{\ae}gsgaard, E. and Hammer, B. and Besenbacher, F.},
	month = mar,
	year = {2007},
	pages = {1692 --1696}
},

@article{masatake_size-_1997,
	title = {Size- and support-dependency in the catalysis of gold},
	volume = {36},
	issn = {0920-5861},
	url = {http://www.sciencedirect.com/science/article/pii/S0920586196002088},
	doi = {10.1016/S0920-5861(96)00208-8},
	abstract = {The adsorption properties and reactivities of gold are summarized in terms of their size dependency from bulk to fine particles, clusters and atoms. The catalytic performances of gold markedly depend on dispersion, supports, and preparation methods. When gold is deposited on select metal oxides as hemispherical ultra-fine particles with diameters smaller than 5 run, it exhibits surprisingly high activities and/or selectivities in the combustion of {CO} and saturated hydrocarbons, the oxidation-decomposition of amines and organic halogenated compounds, the partial oxidation of hydrocarbons, the hydrogenation of carbon oxides, unsaturated carbonyl compounds, alkynes and alkadienes, and the reduction of nitrogen oxides. The unique catalytic nature of supported gold can be explained by assuming that the gold-metal oxide perimeter interface acts as a site for activating at least one of the reactants, for example, oxygen. Some examples and future prospects in applications are also briefly described.},
	number = {1},
	journal = {Catalysis Today},
	author = {Masatake, Haruta},
	month = apr,
	year = {1997},
	keywords = {Adsorption, Gold catalysts, Preparation},
	pages = {153--166}
},

@article{yin_magic_2008,
	title = {Magic number 32 and 90 of metal clusters: A shell jellium model study},
	volume = {147},
	issn = {0038-1098},
	shorttitle = {Magic number 32 and 90 of metal clusters},
	url = {http://www.sciencedirect.com/science/article/pii/S0038109808003049},
	doi = {16/j.ssc.2008.05.039},
	abstract = {{{\textless}p{\textgreater}{\textless}br/{\textgreater}Motivated} by the recent discovery of cage-like metal clusters, a shell jellium model is proposed to study the stability of cage-like clusters, using the density functional theory {(DFT)} with local density approximation {(LDA).} Based on the shell jellium model, it is found that certain metal clusters of a special number of electrons are even more stable than the sphere-like clusters described by the conventional spherical jellium model. The result shows two new magic numbers 32 and 90. These results provide us with a straightforward explanation for the stability of 32-electron clusters.{\textless}/p{\textgreater}},
	number = {7-8},
	journal = {Solid State Communications},
	author = {Yin, {Wan-Jian} and Gu, Xiao and Gong, {Xin-Gao}},
	month = aug,
	year = {2008},
	keywords = {A. Metal clusters, D. Electronic states},
	pages = {323--326}
},

@article{wertheim_noble-_1986,
	title = {Noble- and transition-metal clusters: The d bands of silver and palladium},
	volume = {33},
	shorttitle = {Noble- and transition-metal clusters},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.33.5384},
	doi = {10.1103/PhysRevB.33.5384},
	abstract = {A comparison of x-ray photoemission from Ag and Pd clusters grown on amorphous carbon substrates highlights the importance of the unfilled 4d band in Pd clusters. In both cases, the valence-band spectra show the d-band narrowing with decreasing cluster size, as expected. In both cases, also, there is a positive shift of the binding energies of the d-band centroids and of the core levels, primarily due to the unit positive charge that remains on the cluster in the photoemission final state, as occurs for other metal clusters on amorphous carbon. In Ag clusters the core-level shift is smaller than the valence-band shift because in small clusters the Coulomb energy of the charged cluster suppresses the conduction electron screening of the core hole. By contrast, in Pd clusters the increased localization causes a reduction in the d-electron density of states at {EF}, resulting in a transition to s-electron screening and hence a core-level shift that is larger than the valence-band shift.},
	number = {8},
	journal = {Physical Review B},
	author = {Wertheim, G. K. and {DiCenzo}, S. B. and Buchanan, D. N. E.},
	month = apr,
	year = {1986},
	pages = {5384}
},

@article{oviedo_amorphous_2002,
	title = {Amorphous structures of Cu, Ag, and Au nanoclusters from first principles calculations},
	volume = {117},
	issn = {00219606},
	url = {http://link.aip.org/link/JCPSA6/v117/i21/p9548/s1&Agg=doi},
	doi = {10.1063/1.1524154},
	journal = {The Journal of Chemical Physics},
	author = {Oviedo, J. and Palmer, R. E.},
	year = {2002},
	pages = {9548}
},

@article{issendorff_metal_2005,
	title = {{METAL} {TO} {INSULATOR} {TRANSITIONS} {IN} {CLUSTERS}},
	volume = {56},
	issn = {{0066-426X}},
	url = {http://www.annualreviews.org.globalproxy.cvt.dk/doi/full/10.1146/annurev.physchem.54.011002.103845?url_ver=Z39.88-2003&rfr_id=ori:rid:crossref.org&rfr_dat=cr_pub%3dpubmed},
	doi = {10.1146/annurev.physchem.54.011002.103845},
	number = {1},
	journal = {Annual Review of Physical Chemistry},
	author = {Issendorff, Bernd von and Cheshnovsky, Ori},
	month = may,
	year = {2005},
	pages = {549--580}
},

@article{bloechl_projector_2003,
	title = {Projector augmented wave method:ab initio molecular dynamics with full wave functions},
	volume = {26},
	issn = {0250-4707, 0973-7669},
	shorttitle = {Projector augmented wave method},
	url = {http://www.springerlink.com.globalproxy.cvt.dk/content/p1273r07r4581055/},
	doi = {10.1007/BF02712785},
	journal = {Bulletin of Materials Science},
	author = {Bl\"{o}chl, Peter E. and F\"{o}rst, Clemens J. and Schimpl, Johannes},
	month = jan,
	year = {2003},
	pages = {33--41}
},

@article{wrigge_photoelectron_2002,
	title = {Photoelectron spectroscopy of sodium clusters: Direct observation of the electronic shell structure},
	volume = {65},
	shorttitle = {Photoelectron spectroscopy of sodium clusters},
	url = {http://link.aps.org/doi/10.1103/PhysRevA.65.063201},
	doi = {10.1103/PhysRevA.65.063201},
	abstract = {Size selected, positively charged sodium clusters {(Nan+}, n=31{\textendash}500) have been studied by photoelectron spectroscopy using photons of 6.42 {eV.} The spectra clearly exhibit the expected shell-like electronic density of states that in this size range up to now has only been observed indirectly. The overall agreement of the measured structure with jellium model predictions is excellent. One prominent exception is Na55+ for which jellium models predict a prolate shape, while here strong evidence for an icosahedral structure has been found.},
	number = {6},
	journal = {Physical Review A},
	author = {Wrigge, G. and Hoffmann, M. Astruc and Issendorff, B. v.},
	month = jun,
	year = {2002},
	pages = {063201}
},

@article{li_size_2007,
	title = {Size dependence of the structures and energetic and electronic properties of gold clusters},
	volume = {126},
	issn = {00219606},
	url = {http://link.aip.org/link/JCPSA6/v126/i8/p084505/s1&Agg=doi},
	doi = {10.1063/1.2434779},
	number = {8},
	journal = {The Journal of Chemical Physics},
	author = {Li, {Xi-Bo} and Wang, {Hong-Yan} and Yang, {Xiang-Dong} and Zhu, {Zheng-He} and Tang, {Yong-Jian}},
	year = {2007},
	pages = {084505}
},

@article{busani_direct_1998,
	title = {Direct Observation of {Band-Gap} Closure in Mercury Clusters},
	volume = {81},
	url = {http://link.aps.org/doi/10.1103/PhysRevLett.81.3836},
	doi = {10.1103/PhysRevLett.81.3836},
	abstract = {We have measured the photoelectron spectra of mass-selected negatively charged mercury clusters Hgn- in the size range n = 3{\textendash}250. The spectra are characterized by gaps which shrink with increasing n. These gaps represent the s-p excitation band gaps of the corresponding neutral clusters. Extrapolation to higher cluster size indicates band gap closure at the size range of n = 400{\textpm}30, a considerably larger value than previously reported (n = 80{\textendash}100). This new evaluation indicates that previous experimental criteria for the band closure are not appropriate and calls for a refined theoretical formulation of the electronic structure of mercury clusters.},
	number = {18},
	journal = {Physical Review Letters},
	author = {Busani, Ram and Folkers, Mareike and Cheshnovsky, Ori},
	month = nov,
	year = {1998},
	pages = {3836}
},

@article{genzken_electronic_1992,
	title = {Electronic Supershells in Metal Clusters},
	volume = {96},
	issn = {0005-9021},
	url = {http://onlinelibrary.wiley.com.globalproxy.cvt.dk/doi/10.1002/bbpc.19920960928/abstract},
	doi = {10.1002/bbpc.19920960928},
	abstract = {We present selfconsistent calculations of the supershell structure of sodium, lithium, indium and aluminium clusters, by using the spherical jellium model in {LDA} and solving the {Kohn-Sham} equations for up to N ? 3000 electrons. While the agreement with the experimental results is very good for alkali metal clusters {(Na} and Li), it is rather poor in the case of aluminium. We also present quantum-mechanical calculations for a recently suggested phenomenological {Woods-Saxon} potential for the valence electrons of aluminium clusters.},
	number = {9},
	journal = {Berichte der Bunsengesellschaft f\"{u}r physikalische Chemie},
	author = {Genzken, O. and Brack, M. and Chabanat, E. and Meyer, J.},
	month = sep,
	year = {1992},
	keywords = {Clusters, Jellium Model, {Kohn-Sham-Equations}, Quantum Mechanics, Super {Shell-Structure}},
	pages = {1217--1220}
},

@article{soler_structural_2001,
	title = {Structural patterns of unsupported gold clusters},
	volume = {117},
	issn = {0038-1098},
	url = {http://www.sciencedirect.com/science/article/pii/S0038109800004932},
	doi = {10.1016/S0038-1098(00)00493-2},
	abstract = {The structure of metal clusters is essential to predict many of their physical and chemical properties. Using first principles density functional calculations it was recently found that even \^{a}{\texteuro}\~{}magic\^{a}{\texteuro}{\texttrademark} cluster sizes, for which very compact and symmetric structures exist, have lower-energy \^{a}{\texteuro}\~{}disordered\^{a}{\texteuro}{\texttrademark} structures. The origin of these structures was shown to lie in the non-pairwise metallic interactions; while the compact ordered geometries are very stable for pair potentials, they are de-stabilized by the tendency of metallic bonds to contract at the surface. Here we identify important patterns of the resulting \^{a}{\texteuro}\~{}amorphous\^{a}{\texteuro}{\texttrademark} structures, showing why they are optimal for the metallic potential, and how they can be used to predict structures for other cluster sizes.},
	number = {10},
	journal = {Solid State Communications},
	author = {Soler, {J.M} and Garz\~{A}{\textthreesuperior}n, {I.L} and Joannopoulos, {J.D}},
	month = feb,
	year = {2001},
	keywords = {A. Nanostructures, C. Crystal structure and symmetry, D. Order\^{a}{\texteuro}{\textquotedblleft}disorder effects},
	pages = {621--625}
},

@article{pyykkoe_theoretical_2005,
	title = {Theoretical chemistry of gold. {II}},
	volume = {358},
	number = {14},
	journal = {Inorganica chimica acta},
	author = {{PYYKK{\textbackslash}\"{O}}, P.},
	year = {2005},
	pages = {4113{\textendash}4130}
},

@article{michaelian_structure_1999,
	title = {Structure and energetics of Ni, Ag, and Au nanoclusters},
	volume = {60},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.60.2000},
	doi = {10.1103/PhysRevB.60.2000},
	abstract = {The geometries and binding energies of the most stable isomers of nickel, silver, and gold nanoclusters of size 6, 7, 12, 13, 14, 19, 38, 55, and 75 atoms, predicted with an n-body Gupta potential, are presented. An exhaustive search for low-energy minima on the potential energy surface was carried out using an evolutive (genetic-symbiotic) algorithm. Our results confirm the existence of disordered global minima for gold clusters of 19, 38, and 55 atoms in size, and disordered low-energy isomers for the 75-atom gold cluster. Disordered structures are also isomers of nickel and silver clusters but they are not among the global minima of these metals. Comparison of the structure factors of the disordered and ordered isomers of gold with published experimental x-ray powder diffraction data suggests that the disordered structures are real. The relation between the form of the n-body potential and the structure of the global minimum is studied, leading to an explanation of why these disordered states were located with the Gupta potential but not with certain other models of the metal bonding.},
	number = {3},
	journal = {Physical Review B},
	author = {Michaelian, K. and Rend\'{o}n, N. and Garz\'{o}n, I. L.},
	month = jul,
	year = {1999},
	pages = {2000}
},

@article{shao_structural_2005,
	title = {Structural Optimization of Silver Clusters up to 80 Atoms with Gupta and {Sutton-Chen} Potentials},
	volume = {1},
	url = {http://dx.doi.org/10.1021/ct049865j},
	doi = {10.1021/ct049865j},
	number = {4},
	journal = {Journal of Chemical Theory and Computation},
	author = {Shao, Xueguang and Liu, Xiaomeng and Cai, Wensheng},
	month = jul,
	year = {2005},
	pages = {762--768}
},

@article{broqvist_promoting_2004,
	title = {Promoting and poisoning effects of Na and Cl coadsorption on {CO} oxidation over {MgO-supported} Au nanoparticles},
	volume = {227},
	issn = {0021-9517},
	url = {http://www.sciencedirect.com/science/article/pii/S0021951704003410},
	doi = {10.1016/j.jcat.2004.07.009},
	abstract = {Density-functional theory has been used to study the {CO} oxidation reaction at model {Au/MgO} catalysts modified by either Na (an electron donor) or Cl (an electron acceptor) dopants. In agreement with experimental observations, Cl is found to act as a poison, making both the adsorption of O2 and the formation of the {CO\^{a}{\texteuro}{\textellipsis}\^{a}{\guilsinglleft}{\textellipsis}\^{a}{\texteuro}{\textellipsis}O2} intermediate complexes that mediate the formation of {CO2} on these model catalysts more difficult. The poisoning effect of Cl has a long-ranged character, reaching at least two Au sites away from the adsorbed Cl atom. On the other hand, Na is found to be a promoter, enhancing both O2 binding and {CO\^{a}{\texteuro}{\textellipsis}\^{a}{\guilsinglleft}{\textellipsis}\^{a}{\texteuro}{\textellipsis}O2} formation. Its promotive character is, however, local, involving the formation of strong {NaO} bonds.},
	number = {1},
	journal = {Journal of Catalysis},
	author = {Broqvist, Peter and Molina, Luis M. and Gr\~{A}{\textparagraph}nbeck, Henrik and Hammer, Bj\~{A}{\c\ }rk},
	month = oct,
	year = {2004},
	keywords = {Chlorine, {CO} oxidation, Coadsorption, {DFT}, Energy, Gold catalysts, Kinetics, Model catalysts, Nanocrystals, Particles, Poison, Promoter, Reaction barrier, Sodium, Surfaces},
	pages = {217--226}
},

@article{kuisma_kohn-sham_2010,
	title = {{Kohn-Sham} potential with discontinuity for band gap materials},
	volume = {82},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.82.115106},
	doi = {10.1103/PhysRevB.82.115106},
	abstract = {We model a {Kohn-Sham} potential with the discontinuity at integer particle numbers starting from the approximation by {(GLLB)} Gritsenko et al. Phys. Rev. A 51 1944 (1995)]. We evaluate the {Kohn-Sham} gap and the discontinuity to obtain the quasiparticle gap. This allows us to compare the {Kohn-Sham} gaps to those obtained by accurate many-body perturbation-theory-based optimized potential methods. In addition, the resulting quasiparticle band gap is compared to experimental gaps. In the {GLLB} model potential, the exchange-correlation hole is modeled using a generalized gradient approximation {(GGA)} energy density and the response of the hole-to-density variations is evaluated by using the common-denominator approximation and homogeneous electron-gas-based assumptions. In our modification, we have chosen the {PBEsol} potential as the {GGA} to model the exchange hole and add a consistent correlation potential. The method is implemented in the {GPAW} code, which allows efficient parallelization to study large systems. A fair agreement for {Kohn-Sham} and the quasiparticle band gaps with semiconductors and other band gap materials is obtained with a potential which is as fast as {GGA} to calculate.},
	number = {11},
	journal = {Physical Review B},
	author = {Kuisma, M. and Ojanen, J. and Enkovaara, J. and Rantala, T. T.},
	year = {2010},
	pages = {115106}
},

@article{akulin_optical_1997,
	title = {Optical spectra of hot alkali-metal clusters from the random-matrix model},
	volume = {55},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.55.1372},
	doi = {10.1103/PhysRevB.55.1372},
	abstract = {We show that the experimentally observed spectra of optical absorption of sodium cluster ions can be explained in the framework of the same random-matrix model, that has been employed earlier {[Phys.} Rev. Lett. 75, 220 (1995)] for the ground-state properties of alkali-metal clusters. This approach reveals the effect of cluster symmetry ``on average'' on the optical-absorption profiles, describes their temperature dependence, and predicts the line shapes of two-photon absorption.},
	number = {3},
	journal = {Physical Review B},
	author = {Akulin, V. M. and Br\'{e}chignac, C. and Sarfati, A.},
	month = jan,
	year = {1997},
	pages = {1372}
},

@article{li_genetic_2000,
	title = {A genetic algorithm study on the most stable disordered and ordered configurations of Au38\^{a}{\texteuro}{\textquotedblleft}55},
	volume = {267},
	issn = {0375-9601},
	url = {http://www.sciencedirect.com/science/article/pii/S0375960100001201},
	doi = {10.1016/S0375-9601(00)00120-1},
	abstract = {We used the genetic algorithm, with a Gupta n-body potential, to study structures of the ground states and near ground ordered states of medium-sized Aun (n from 38 to 55) clusters. It is found that the most stable configurations are mainly disordered with the ordered isomers very close in energy to the ground state. The lowest-lying ordered structure changes from close packed mode to icosahedron-like structure with increasing cluster size. A common neighbor analysis {(CNA)} was applied to demonstrate the structural evolvement.},
	number = {5-6},
	journal = {Physics Letters A},
	author = {Li, {T.X} and Yin, {S.Y} and Ji, {Y.L} and Wang, {B.L} and Wang, {G.H} and Zhao, {J.J}},
	month = mar,
	year = {2000},
	keywords = {Genetic algorithm, Icosahedron, Microstructure, Truncated octahedron},
	pages = {403--407}
},

@article{baletto_crossover_2002,
	title = {Crossover among structural motifs in transition and noble-metal clusters},
	volume = {116},
	issn = {00219606},
	url = {http://link.aip.org/link/JCPSA6/v116/i9/p3856/s1&Agg=doi},
	doi = {10.1063/1.1448484},
	journal = {The Journal of Chemical Physics},
	author = {Baletto, F. and Ferrando, R. and Fortunelli, A. and Montalenti, F. and Mottet, C.},
	year = {2002},
	pages = {3856}
},

@book{blackford_scalapack_1997,
	title = {{ScaLAPACK} users' guide},
	volume = {4},
	publisher = {Society for Industrial Mathematics},
	author = {Blackford, {L.S.} and Cleary, A. and Choi, J. and {D'Azevedo}, E. and Demmel, J. and Dhillon, I. and Dongarra, J. and Hammarling, S. and Henry, G. and Petitet, A. and others},
	year = {1997}
},

@article{blum_ab_2009,
	title = {Ab initio molecular simulations with numeric atom-centered orbitals},
	volume = {180},
	issn = {0010-4655},
	url = {http://www.sciencedirect.com/science/article/pii/S0010465509002033},
	doi = {10.1016/j.cpc.2009.06.022},
	abstract = {We describe a complete set of algorithms for ab initio molecular simulations based on numerically tabulated atom-centered orbitals {(NAOs)} to capture a wide range of molecular and materials properties from quantum-mechanical first principles. The full algorithmic framework described here is embodied in the Fritz Haber Institute \^{a}{\texteuro}{\oe}ab initio molecular simulations\^{a}{\texteuro}? {(FHI-aims)} computer program package. Its comprehensive description should be relevant to any other first-principles implementation based on {NAOs.} The focus here is on density-functional theory {(DFT)} in the local and semilocal (generalized gradient) approximations, but an extension to hybrid functionals, {Hartree\^{a}{\texteuro}{\textquotedblleft}Fock} theory, and {MP2/GW} electron self-energies for total energies and excited states is possible within the same underlying algorithms. An all-electron/full-potential treatment that is both computationally efficient and accurate is achieved for periodic and cluster geometries on equal footing, including relaxation and ab initio molecular dynamics. We demonstrate the construction of transferable, hierarchical basis sets, allowing the calculation to range from qualitative tight-binding like accuracy to {meV-level} total energy convergence with the basis set. Since all basis functions are strictly localized, the otherwise computationally dominant grid-based operations scale as {O(N)} with system size N. Together with a scalar-relativistic treatment, the basis sets provide access to all elements from light to heavy. Both low-communication parallelization of all real-space grid based algorithms and a {ScaLapack-based}, customized handling of the linear algebra for all matrix operations are possible, guaranteeing efficient scaling {(CPU} time and memory) up to massively parallel computer systems with thousands of {CPUs.}},
	number = {11},
	journal = {Computer Physics Communications},
	author = {Blum, Volker and Gehrke, Ralf and Hanke, Felix and Havu, Paula and Havu, Ville and Ren, Xinguo and Reuter, Karsten and Scheffler, Matthias},
	month = nov,
	year = {2009},
	keywords = {Ab initio molecular simulations, Atom-centered basis functions, Density-functional theory, {GW} self-energy, {Hartree\^{a}{\texteuro}{\textquotedblleft}Fock}, {MP2}, {O(N)} {DFT}},
	pages = {2175--2196}
},

@article{xiao_structural_2006,
	title = {Structural study of gold clusters},
	volume = {124},
	issn = {00219606},
	url = {http://link.aip.org/link/JCPSA6/v124/i11/p114309/s1&Agg=doi},
	doi = {10.1063/1.2179419},
	number = {11},
	journal = {The Journal of Chemical Physics},
	author = {Xiao, Li and Tollberg, Bethany and Hu, Xiankui and Wang, Lichang},
	year = {2006},
	pages = {114309}
},

@book{grenthe_nobel_2003,
	title = {Nobel lectures, chemistry, 1996-2000},
	isbn = {9789810249595},
	abstract = {This volume is a collection of the Nobel Lectures delivered by the prizewinners, together with their biographies, portraits and the presentation speeches at the award ceremonies in Stockholm for the period 1996 - 2000. Each Nobel Lecture is based on the work for which the laureate was awarded the prize. New biographical data of the laureates, since they were awarded the Nobel Prize, are also included. These volumes of inspiring lectures by outstanding chemists and biochemists should be on the bookshelf of every keen student, teacher and professor of chemistry as well as of those in related {fields.Below} is a list of the prizewinners during the period 1996-2000 with a description of the works which won them their prizes.(1996) R F {CURL}, Jr, H W {KROTO} \& R E {SMALLEY} - for their discovery of fullerenes; (1997) P D {BOYER} \& J E {WALKER} - for their elucidation of the enzymatic mechanism underlying the synthesis of adenosine triphosphate {(ATP)} J C {SKOU} - for the first discovery of an ion-transporting enzyme, Na+, {K+-ATPase;} (1998) W {KOHN} - for his development of the density-functional theory J A {POPLE} - for his development of computational methods in quantum chemistry; (1999) A H {ZEWAIL} - for his studies of the transition states of chemical reactions using femtosecond spectros\v{S} (2000) A J {HEEGER}, A G {MacDIARMID} \& H {SHIRAKAWA} - for the discovery and development of conductive polymers.},
	publisher = {World Scientific},
	author = {Grenthe, Ingmar},
	year = {2003},
	keywords = {Chemistry, Chemists, Nobel Prizes, Reference / General, Science / Chemistry / General, Science / Reference}
},

@article{li_au20:_2003,
	title = {Au20: A Tetrahedral Cluster},
	volume = {299},
	shorttitle = {Au20},
	url = {http://www.sciencemag.org/content/299/5608/864.abstract},
	doi = {10.1126/science.1079879},
	abstract = {Photoelectron spectroscopy revealed that a 20-atom gold cluster has an extremely large energy gap, which is even greater than that of C60, and an electron affinity comparable with that of C60. This observation suggests that the Au20 cluster should be highly stable and chemically inert. Using relativistic density functional calculations, we found that Au20 possesses a tetrahedral structure, which is a fragment of the face-centered cubic lattice of bulk gold with a small structural relaxation. Au20 is thus a unique molecule with atomic packing similar to that of bulk gold but with very different properties.},
	number = {5608},
	journal = {Science},
	author = {Li, Jun and Li, Xi and Zhai, {Hua-Jin} and Wang, {Lai-Sheng}},
	month = feb,
	year = {2003},
	pages = {864 --867}
},

@article{snow_size-induced_1998,
	title = {{Size-Induced} Metal to Semiconductor Transition in a Stabilized Gold Cluster Ensemble},
	volume = {10},
	url = {http://dx.doi.org/10.1021/cm970794p},
	doi = {10.1021/cm970794p},
	number = {4},
	journal = {Chemistry of Materials},
	author = {Snow, Arthur W. and Wohltjen, Hank},
	month = apr,
	year = {1998},
	pages = {947--949}
},

@article{phala_intrinsic_2007,
	title = {Intrinsic reactivity of gold nanoparticles: Classical, semi-empirical and {DFT} studies},
	volume = {40},
	shorttitle = {Intrinsic reactivity of gold nanoparticles},
	number = {2},
	journal = {Gold Bulletin},
	author = {Phala, N. S and Van Steen, E.},
	year = {2007},
	pages = {150{\textendash}153}
},

@article{artacho_linear-scaling_1999,
	title = {Linear-scaling ab-initio calculations for large and complex systems},
	url = {http://arxiv.org/abs/cond-mat/9904159},
	abstract = {A brief review of the {SIESTA} project is presented in the context of linear-scaling density-functional methods for electronic-structure calculations and molecular-dynamics simulations of systems with a large number of atoms. Applications of the method to different systems are reviewed, including carbon nanotubes, gold nanostructures, adsorbates on silicon surfaces, and nucleic acids. Also, progress in atomic-orbital bases adapted to linear-scaling methodology is presented.},
	journal = {{arXiv:cond-mat/9904159}},
	author = {Artacho, Emilio and {Sanchez-Portal}, Daniel and Ordejon, Pablo and Garcia, Alberto and Soler, Jose M},
	month = apr,
	year = {1999},
	keywords = {Condensed Matter - Materials Science}
},

@article{troullier_efficient_1991,
	title = {Efficient pseudopotentials for plane-wave calculations},
	volume = {43},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.43.1993},
	doi = {10.1103/PhysRevB.43.1993},
	abstract = {We present a simple procedure to generate first-principles norm-conserving pseudopotentials, which are designed to be smooth and therefore save computational resources when used with a plane-wave basis. We found that these pseudopotentials are extremely efficient for the cases where the plane-wave expansion has a slow convergence, in particular, for systems containing first-row elements, transition metals, and rare-earth elements. The wide applicability of the pseudopotentials are exemplified with plane-wave calculations for copper, zinc blende, diamond, ?-quartz, rutile, and cerium.},
	number = {3},
	journal = {Physical Review B},
	author = {Troullier, N. and Martins, Jos\'{e} Luriaas},
	month = jan,
	year = {1991},
	pages = {1993--2006}
},

@article{larsen_localized_2009,
	title = {Localized atomic basis set in the projector augmented wave method},
	volume = {80},
	number = {19},
	journal = {Physical Review B},
	author = {Larsen, A. H and Vanin, M. and Mortensen, J. J and Thygesen, K. S and Jacobsen, K. W},
	year = {2009},
	pages = {195112}
},

@article{doye_entropic_2001,
	title = {Entropic Effects on the Size Dependence of Cluster Structure},
	volume = {86},
	url = {http://link.aps.org/doi/10.1103/PhysRevLett.86.3570},
	doi = {10.1103/PhysRevLett.86.3570},
	abstract = {We show that the vibrational entropy can play a crucial role in determining the equilibrium structure of clusters by constructing structural phase diagrams showing how the structure depends upon both size and temperature. These phase diagrams are obtained for example rare gas and metal clusters.},
	number = {16},
	journal = {Physical Review Letters},
	author = {Doye, Jonathan P. K. and Calvo, Florent},
	month = apr,
	year = {2001},
	pages = {3570}
},

@article{muscat_chemisorption_1978,
	title = {Chemisorption on metals},
	volume = {9},
	issn = {0079-6816},
	url = {http://www.sciencedirect.com/science/article/pii/0079681678900059},
	doi = {16/0079-6816(78)90005-9},
	abstract = {{{\textless}p{\textgreater}{\textless}br/{\textgreater}The} field of chemisorption has recently seen great advances both in experimental spectroscopies for examining the geometry and electronic structures of adsorbed species and in numerical calculational techniques. The aim of this article is a critical analysis of these results, especially theoretical ones, with emphasis on the relationship to simple models of chemisorption. An important conclusion is the strong coupling nature of many chemisorption systems, i.e. that there exists something like a chemical bond between the adsorbate and the nearest-neighbour substrate atoms with their associated bonding and antibonding electronic {levels.{\textless}br/{\textgreater}We} start by outlining the phenomenological fundamentals, such as the structure of the adsorbed layer. Basic theoretical concepts, such as local density functional theory, on which much of the modern discussion of the electronic chemisorption problem depends, and the electronic structure of the clean surface, are then outlined. There follows a fuller discussion of the Anderson model, which is regarded as the underlying canonical model for considering chemisorption. A discussion, in detail, of the theoretical and some experimental aspects of a number of systems is then given. The principal systems considered, which are of contemporary interest, include hydrogen, oxygen and alkalis on free-electron and transition metals, chalcogenides on nickel, {CO} adsorption on various transition metals, and oxygen on silver.{\textless}/p{\textgreater}},
	number = {1},
	journal = {Progress in Surface Science},
	author = {Muscat, J. P. and Newns, D. M.},
	year = {1978},
	pages = {1--43}
},

@article{valden_onset_1998,
	title = {Onset of Catalytic Activity of Gold Clusters on Titania with the Appearance of Nonmetallic Properties},
	volume = {281},
	url = {http://www.sciencemag.org/content/281/5383/1647.abstract},
	doi = {10.1126/science.281.5383.1647},
	abstract = {Gold clusters ranging in diameter from 1 to 6 nanometers have been prepared on single crystalline surfaces of titania in ultrahigh vacuum to investigate the unusual size dependence of the low-temperature catalytic oxidation of carbon monoxide. Scanning tunneling microscopy/spectroscopy {(STM/STS)} and elevated pressure reaction kinetics measurements show that the structure sensitivity of this reaction on gold clusters supported on titania is related to a quantum size effect with respect to the thickness of the gold islands; islands with two layers of gold are most effective for catalyzing the oxidation of carbon monoxide. These results suggest that supported clusters, in general, may have unusual catalytic properties as one dimension of the cluster becomes smaller than three atomic spacings.},
	number = {5383},
	journal = {Science},
	author = {Valden, M. and Lai, X. and Goodman, D. W.},
	year = {1998},
	pages = {1647 --1650}
},

@article{pavloff_shell_1993,
	title = {Shell structure in faceted metal clusters},
	volume = {48},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.48.18164},
	doi = {10.1103/PhysRevB.48.18164},
	abstract = {We study the quantized electronic energy levels in a three-dimensional icosahedral billiard modeling a faceted metal cluster. The first 2000 levels are determined numerically. The magic numbers are compared with experimental data and with the results for a spherical model. We discuss the supershell structure and propose its study as a test of cluster sphericity. We compare our results with the predictions of the semiclassical trace formula and point out the relevance of diffractive orbits.},
	number = {24},
	journal = {Physical Review B},
	author = {Pavloff, Nicolas and Creagh, Stephen C.},
	month = dec,
	year = {1993},
	pages = {18164--18173}
},

@article{huang_relativistic_2008,
	title = {Relativistic Effects and the Unique {Low-Symmetry} Structures of Gold Nanoclusters},
	volume = {2},
	url = {http://dx.doi.org/10.1021/nn800074b},
	doi = {10.1021/nn800074b},
	number = {5},
	journal = {{ACS} Nano},
	author = {Huang, Wei and Ji, Min and Dong, {Chuan-Ding} and Gu, Xiao and Wang, {Lei-Ming} and Gong, Xin Gao and Wang, {Lai-Sheng}},
	month = may,
	year = {2008},
	pages = {897--904}
},

@book{ballentine_quantum_1998,
	title = {Quantum mechanics: a modern development},
	isbn = {9789810241056},
	shorttitle = {Quantum mechanics},
	abstract = {"the book is of greatest benefit to students of quantum mechanics who want to learn more than solely computational recipes and predictive tools of the theory, and, in this sense, the book really fills a gap in the {literature".Mathematical} Reviews, 1999},
	publisher = {World Scientific},
	author = {Ballentine, Leslie E.},
	year = {1998},
	keywords = {Quantum theory, Science / Quantum Theory}
},

@article{vanderbilt_optimally_1985,
	title = {Optimally smooth norm-conserving pseudopotentials},
	volume = {32},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.32.8412},
	doi = {10.1103/PhysRevB.32.8412},
	abstract = {Modern norm-conserving pseudopotentials are constructed to satisfy a set of criteria for the matching of pseudo- and all-electron eigenvalues and wave functions. In practice, it is also desirable that they be as smooth as possible, so that their reciprocal-space representation decays as quickly as possible. To this end, a simple modification of a standard pseudopotential generation scheme is developed. The new, smoother potentials are shown to decay significantly faster in reciprocal space, with no loss of transferability.},
	number = {12},
	journal = {Physical Review B},
	author = {Vanderbilt, David},
	month = dec,
	year = {1985},
	pages = {8412--8415}
},

@article{blom_experimental_2006,
	title = {Experimental structure determination of silver cluster ions {(Ag[sub} n][sup +],19<=n<=79)},
	volume = {124},
	issn = {00219606},
	url = {http://link.aip.org/link/JCPSA6/v124/i24/p244308/s1&Agg=doi},
	doi = {10.1063/1.2208610},
	number = {24},
	journal = {The Journal of Chemical Physics},
	author = {Blom, Martine N. and Schooss, Detlef and Stairs, Jason and Kappes, Manfred M.},
	year = {2006},
	pages = {244308}
},

@article{kryachko_magic_2007,
	title = {The magic gold cluster Au20},
	volume = {107},
	issn = {{1097-461X}},
	url = {http://onlinelibrary.wiley.com.globalproxy.cvt.dk/doi/10.1002/qua.21504/abstract},
	doi = {10.1002/qua.21504},
	abstract = {The 20-nanogold cluster Au20 exhibits a large variety of two- and three-dimensional isomeric forms. Among them is the ground-state isomer {Au20(Td)} representing the stable cluster with a unique tetrahedral shape, with all atoms on the surface, and large {HOMO-LUMO} gap which even slightly exceeds that of the buckyball fullerene C60. The anionic cluster {Au(Td)} that holds its parent tetrahedral symmetry features a high catalytic activity. The list of the properties of the 20-nanogold clusters surveyed in the present work ranges from the energetic order of stability of its isomers to the optical absorption and excitation spectra of the {Au20(Td)} cluster. We also report the structures and properties of its doubly charged clusters Au and Au and computationally confirm that Au is indeed stable. The zero-point-energy-corrected adiabatic second electron affinity of {Au20(Td)} amounts to 0.43{\textendash}0.53 {eV} that is consistent with the experimental data. In addition, we provide computational evidence of the existence of the novel, hollow cage isomer of Au20 and analyze its key properties. {\textcopyright} 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007},
	number = {14},
	journal = {International Journal of Quantum Chemistry},
	author = {Kryachko, E. S and Remacle, F.},
	month = jan,
	year = {2007},
	keywords = {Au20, chemical reactivity, Gold, gold clusters, {HOMO-LUMO} gap},
	pages = {2922--2934}
},

@article{fernandez_trends_2005,
	title = {Trends in the structure and bonding of neutral and charged noble metal clusters},
	volume = {101},
	issn = {{1097-461X}},
	url = {http://onlinelibrary.wiley.com.globalproxy.cvt.dk/doi/10.1002/qua.20331/abstract},
	doi = {10.1002/qua.20331},
	abstract = {We present a systematic study of the electronic and geometric structure of neutral and charged noble metal clusters X {(X} = Cu, Ag, Au; n <= 13; ? = {\textendash}1,0,+1), obtained from first principles {GGA} density functional calculations based on norm-conserving pseudopotentials and a numerical atomic basis set. We determined that the maximum number of atoms forming planar structures with charge ? = ({\textendash}1,0,+1) are (12, 11, 7) for gold, (5, 6, 5) for silver, and (5, 6, 4) for copper clusters. These results are compared with previous experimental and theoretical estimates. We argue that the tendency to planarity of gold clusters, which is much larger than in copper and silver, is strongly favored by relativistic effects, which decrease the s-d electron promotion energy and lead to hybridization of the half-filled 6s orbital with the occupied 5dz2 orbital. Trends for the calculated cohesive energy, average bond lengths, hardness (ionization potential minus electron affinity), and fragmentation energy of the X cluster are presented and discussed in comparison with available experiments and other calculations. {\textcopyright} 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005},
	number = {6},
	journal = {International Journal of Quantum Chemistry},
	author = {Fern\'{a}ndez, E. M and Soler, J. M and Garz\'{o}n, I. L and Balb\'{a}s, L. C},
	month = jan,
	year = {2005},
	keywords = {density functional theory, dissociation energy, electron affinity, ionization potential, noble metal clusters},
	pages = {740--745}
},

@article{garzon_structure_1999,
	title = {Structure and thermal stability of gold nanoclusters: The Au38 case},
	volume = {9},
	issn = {14346060},
	shorttitle = {Structure and thermal stability of gold nanoclusters},
	url = {http://www.springerlink.com.globalproxy.cvt.dk/content/m29bqwlgm1wkmmeu/},
	doi = {10.1007/s100530050428},
	journal = {The European Physical Journal D},
	author = {Garz\'{o}n, {I.L.} and Michaelian, K. and Beltr\'{a}n, {M.R.} and {Posada-Amarillas}, A. and Ordej\'{o}n, P. and Artacho, E. and {S\'{a}nchez-Portal}, D. and Soler, {J.M.}},
	month = dec,
	year = {1999},
	pages = {211--215}
},

@article{haekkinen_55-atom_2006,
	title = {{55-Atom} clusters of silver and gold: Symmetry breaking by relativistic effects},
	volume = {35},
	issn = {0927-0256},
	shorttitle = {{55-Atom} clusters of silver and gold},
	url = {http://www.sciencedirect.com/science/article/pii/S0927025605001552},
	doi = {16/j.commatsci.2004.08.017},
	abstract = {{{\textless}p{\textgreater}{\textless}br/{\textgreater}Anionic} 55-atom clusters of gold and silver are studied using density functional theory, scalar relativistic ab initio pseudopotentials and self-consistent generalized gradient corrections. An almost perfect icosahedron is found to be the clear ground state of , and its electronic density of states agrees almost perfectly with recently measured high-resolution photoelectron spectra, up to the magnitude of the splitting of the highest free-electron shells by the Ih crystal field. A comparison between theory and a recent experiment allows one to assign icosahedral-based structures also for the cluster. On the other hand, the cluster has several close-lying low-symmetry isomers with a washed-out electron shell structure. This qualitative difference between silver and gold clusters is related to the strong relativistic bonding effects in gold.{\textless}/p{\textgreater}},
	number = {3},
	journal = {Computational Materials Science},
	author = {H\"{a}kkinen, Hannu and Moseler, Michael},
	month = mar,
	year = {2006},
	keywords = {Electronic structure, Noble metal nanoparticles, Relativistic effects},
	pages = {332--336}
},

@book{elliott_physics_1998,
	title = {The physics and chemistry of solids},
	volume = {62},
	publisher = {Wiley Chichester},
	author = {Elliott, {S.R.} and Landrum, {GA}},
	year = {1998}
},

@article{wertheim_electronic_1989,
	title = {Electronic structure of metal clusters},
	volume = {12},
	issn = {0178-7683},
	url = {http://www.springerlink.com.globalproxy.cvt.dk/content/lk70188208314j15/export-citation/},
	doi = {10.1007/BF01426965},
	number = {1-4},
	journal = {Zeitschrift f?r Physik D Atoms, Molecules and Clusters},
	author = {Wertheim, G. K.},
	month = mar,
	year = {1989},
	pages = {319--326}
},

@article{koskinen_electron-gas_1995,
	title = {Electron-gas clusters: the ultimate jellium model},
	volume = {35},
	issn = {0178-7683},
	shorttitle = {Electron-gas clusters},
	url = {http://www.springerlink.com.globalproxy.cvt.dk/content/n320181266328h62/},
	doi = {10.1007/BF01745532},
	number = {4},
	journal = {Zeitschrift f\"{u}r Physik D Atoms, Molecules and Clusters},
	author = {Koskinen, M. and Lipas, P. O. and Manninen, M.},
	month = dec,
	year = {1995},
	pages = {285--297}
},

@article{ascencio_truncated_2000,
	title = {A truncated icosahedral structure observed in gold nanoparticles},
	volume = {447},
	issn = {0039-6028},
	url = {http://www.sciencedirect.com/science/article/pii/S0039602899011127},
	doi = {10.1016/S0039-6028(99)01112-7},
	abstract = {In the present work we describe a new type of gold nanoparticle. The particle shape corresponds to a truncated icosahedron which in some orientations appears as an asymmetric decahedron. The particle structure is discussed and the corresponding high resolution electron microscopy images are calculated for the optimum defocusing condition in several orientations. Experimental images of gold nanoparticles are shown that corroborate the truncated icosahedron structure. The evidence suggest that indeed this particle is formed in experimental growth conditions in which the equilibrium shape is achieved.},
	number = {1-3},
	journal = {Surface Science},
	author = {Ascencio, Jorge A. and P\~{A}{\textcopyright}rez, Mario and {Jos\~{A}{\textcopyright}-Yacam\~{A}{\textexclamdown}n}, Miguel},
	month = feb,
	year = {2000},
	keywords = {Clusters, Electron microscopy, Gold, Molecular dynamics, Surface structure, morphology, roughness, and topography},
	pages = {73--80}
},

@article{haekkinen_electronic_2003,
	title = {On the Electronic and Atomic Structures of Small {AuN-} {(N} = 4-14) Clusters:  A Photoelectron Spectroscopy and {Density-Functional} Study},
	volume = {107},
	shorttitle = {On the Electronic and Atomic Structures of Small {AuN-} {(N} = 4-14) Clusters},
	url = {http://dx.doi.org/10.1021/jp035437i},
	doi = {10.1021/jp035437i},
	number = {32},
	journal = {The Journal of Physical Chemistry A},
	author = {H\"{a}kkinen, Hannu and Yoon, Bokwon and Landman, Uzi and Li, Xi and Zhai, {Hua-Jin} and Wang, {Lai-Sheng}},
	year = {2003},
	pages = {6168--6175}
},

@article{brack_physics_1993,
	title = {The physics of simple metal clusters: self-consistent jellium model and semiclassical approaches},
	volume = {65},
	shorttitle = {The physics of simple metal clusters},
	url = {http://link.aps.org/doi/10.1103/RevModPhys.65.677},
	doi = {10.1103/RevModPhys.65.677},
	abstract = {The jellium model of simple metal clusters has enjoyed remarkable empirical success, leading to many theoretical questions. In this review, we first survey the hierarchy of theoretical approximations leading to the model. We then describe the jellium model in detail, including various extensions. One important and useful approximation is the local-density approximation to exchange and correlation effects, which greatly simplifies self-consistent calculations of the electronic structure. Another valuable tool is the semiclassical approximation to the single-particle density matrix, which gives a theoretical framework to connect the properties of large clusters with the bulk and macroscopic surface properties. The physical properties discussed in this review are the ground-state binding energies, the ionization potentials, and the dipole polarizabilities. We also treat the collective electronic excitations from the point of view of the cluster response, including some useful sum rules.},
	number = {3},
	journal = {Reviews of Modern Physics},
	author = {Brack, Matthias},
	month = jul,
	year = {1993},
	pages = {677}
},

@article{yoon_sizedependent_2007,
	title = {{Size-Dependent} Structural Evolution and Chemical Reactivity of Gold Clusters},
	volume = {8},
	issn = {1439-7641},
	url = {http://onlinelibrary.wiley.com.globalproxy.cvt.dk/doi/10.1002/cphc.200600524/abstract},
	doi = {10.1002/cphc.200600524},
	abstract = {Ground-state structures and other experimentally relevant isomers of Au15- to Au24- clusters are determined through joint first-principles density functional theory and photoelectron spectroscopy measurements. Subsequent calculations of molecular O2 adsorption to the optimal cluster structures reveal a size-dependent reactivity pattern that agrees well with earlier experiments. A detailed analysis of the underlying electronic structure shows that the chemical reactivity of the gold cluster anions can be elucidated in terms of a partial-jellium picture, where delocalized electrons occupying electronic shells move over the ionic skeleton, whose geometric structure is strongly influenced by the directional bonding associated with the highly localized {\textquotedblleft}d-band{\textquotedblright} electrons.},
	number = {1},
	journal = {{ChemPhysChem}},
	author = {Yoon, Bokwon and Koskinen, Pekka and Huber, Bernd and Kostko, Oleg and von Issendorff, Bernd and H\"{a}kkinen, Hannu and Moseler, Michael and Landman, Uzi},
	month = jan,
	year = {2007},
	keywords = {chemical reactivity, Density functional calculations, Gold, photoelectron spectroscopy, structure elucidation},
	pages = {157--161}
},

@article{von_issendorff_metal_2005,
	title = {Metal to insulator transitions in clusters},
	volume = {56},
	issn = {{0066-426X}},
	url = {http://www.ncbi.nlm.nih.gov/pubmed/15796711},
	doi = {10.1146/annurev.physchem.54.011002.103845},
	abstract = {The strict criterion for metallicity, a finite density of states {(DOS)} at the Fermi energy {(E(F))}, cannot be applied to clusters because energy levels are always discrete in a system of finite size. We propose an alternative definition whereby clusters can be considered metallic when the gap between occupied and unoccupied states at {E(F)} is consistently smaller than or equal to the Kubo band gap delta. We use the experimental findings of photoelectron spectroscopy of anionic clusters to analyze band gaps of various cluster families. Monovalent clusters (alkali and noble metals) grossly follow the shell structure pattern, producing band gaps smaller than delta for most cluster sizes, with some exceptional sizes exhibiting electronic shell closure or symmetry-induced band gaps. Among the bivalent metals, only mercury shows consistent band gap closure with increasing cluster size, that is a simple insulator-metal transition. Other bivalent elements such as Zn and Mg exhibit a much more complicated behavior. We also briefly discuss complex cluster families such as aluminum and transition metals.},
	journal = {Annual Review of Physical Chemistry},
	author = {von Issendorff, Bernd and Cheshnovsky, Ori},
	year = {2005},
	note = {{PMID:} 15796711},
	keywords = {Aluminum, Binding Sites, Cluster Analysis, Magnesium, Mercury, Metals, semiconductors, Spectrum Analysis, Thermodynamics, Transition Elements, Zinc},
	pages = {549--580}
},

@article{duffe_softlanding_2007,
	title = {Softlanding and {STM} imaging of Ag 561 clusters on a C 60 monolayer},
	volume = {45},
	issn = {1434-6060},
	url = {http://www.springerlink.com.globalproxy.cvt.dk/content/c54848083m803621/},
	doi = {10.1140/epjd/e2007-00201-y},
	number = {3},
	journal = {The European Physical Journal D},
	author = {Duffe, S. and Irawan, T. and Bieletzki, M. and Richter, T. and Sieben, B. and Yin, C. and von Issendorff, B. and Moseler, M. and H\"{o}vel, H.},
	month = jun,
	year = {2007},
	pages = {401--408}
},

@article{lopez_origin_2004,
	title = {On the origin of the catalytic activity of gold nanoparticles for low-temperature {CO} oxidation},
	volume = {223},
	issn = {0021-9517},
	url = {http://www.sciencedirect.com/science/article/pii/S0021951704000053},
	doi = {10.1016/j.jcat.2004.01.001},
	abstract = {It is suggested that there may be several effects contributing to the special catalytic properties of supported nanosized gold particles, and that it is useful to order them in a hierarchy. The most important effect is related to the availability of many low-coordinated gold atoms on the small particles. Effects related to the interaction with the support may also contribute, but to a considerably smaller extent. We base the analysis on a new set of experimental results comparing the {CO} oxidation rates over gold supported on different reducible and nonreducible oxides, on an analysis of a large number of published activity data, and on an analysis of density-functional calculations of the effect of metal coordination numbers in comparison to the role of charge transfer, layer thickness, and interactions with the support.},
	number = {1},
	journal = {Journal of Catalysis},
	author = {Lopez, N and Janssens, {T.V.W} and Clausen, {B.S} and Xu, Y and Mavrikakis, M and Bligaard, T and N?rskov, {J.K}},
	month = apr,
	year = {2004},
	keywords = {{CO} oxidation, Gold, Nanoparticles},
	pages = {232--235}
},

@article{pyykkoe_theoretical_2004,
	title = {Theoretical chemistry of gold},
	volume = {43},
	number = {34},
	journal = {Angewandte Chemie International Edition},
	author = {Pyykk{\textbackslash}\"{o}, P.},
	year = {2004},
	pages = {4412{\textendash}4456}
},

@article{utreras-daz_pseudojellium_1989,
	title = {Pseudojellium model for metal clusters},
	volume = {40},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.40.10345},
	doi = {10.1103/PhysRevB.40.10345},
	abstract = {We perform a comparative study of jellium and pseudojellium metallic clusters in the self-consistent spherical approximation. It is found that, while the predictions of both models generally coincide, there are some important differences between them. These differences relate mainly to the prediction of relative stability (fragmentation) of clusters of different sizes; we conclude that an accurate prediction of total cluster energies and surface energies is important for understanding these trends. The pseudojellium model is found to be an important improvement over the jellium model in this respect. A further improvement of the model is proposed, along the lines of recent work by Ekardt and Penzar.},
	number = {15},
	journal = {Physical Review B},
	author = {{Utreras-Daz}, Constantino A. and Shore, Herbert B.},
	month = nov,
	year = {1989},
	pages = {10345}
},

@article{penzar_electronic_1990,
	title = {Electronic shell structure and metal clusters: the self-consistent spheroidal jellium model},
	volume = {17},
	issn = {0178-7683},
	shorttitle = {Electronic shell structure and metal clusters},
	url = {http://www.springerlink.com.globalproxy.cvt.dk/content/lp33432017141g52/},
	doi = {10.1007/BF01437500},
	number = {1},
	journal = {Zeitschrift f?r Physik D Atoms, Molecules and Clusters},
	author = {Penzar, Z. and Ekardt, W.},
	month = mar,
	year = {1990},
	pages = {69--72}
},

@article{cleveland_melting_1999,
	title = {Melting of gold clusters},
	volume = {60},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.60.5065},
	doi = {10.1103/PhysRevB.60.5065},
	abstract = {Investigations of the thermal evolution of structural and dynamic properties of gold nanocrystalline clusters of variable size {(Au75}, Au146, and Au459) were performed using extensive molecular-dynamics simulations employing embedded-atom interactions. These studies reveal that the thermal evolution of these clusters is punctuated by diffusionless solid-to-solid structural transformations from the low-temperature optimal structures (truncated-decahedra for Au75 and Au146, and a face-centered-cubic structure with a truncated-octahedral morphology for Au459) to icosahedral structures. These structural transformations are precursors to the melting transitions which occur at temperatures below the bulk melting temperature of crystalline gold, and they are intrinsic to the thermodynamics of the clusters. The melting scenario revealed by the simulations for these gold clusters differs from that involving thickening of a quasiliquid wetting surface layer, and in addition it does not involve at any stage of the thermal process dynamic coexistence where the cluster fluctuates between being entirely solid or liquid. For the larger cluster, Au459, a thermodynamic (icosahedral) solid-liquid coexistence state is found in the vicinity of the melting transition. The occurrence of polymorphic solid structures, that is a cluster containing simultaneously decahedral and icosahedral parts, is discussed in light of early observations of such structures via high-resolution electron microscopy.},
	number = {7},
	journal = {Physical Review B},
	author = {Cleveland, C. L. and Luedtke, W. D. and Landman, Uzi},
	year = {1999},
	pages = {5065}
},

@article{fernandez_trends_2004,
	title = {Trends in the structure and bonding of noble metal clusters},
	volume = {70},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.70.165403},
	doi = {10.1103/PhysRevB.70.165403},
	abstract = {We present a systematic study of the electronic properties and the geometric structure of noble metal clusters Xn? {(X=Cu}, Ag, Au; ?=-1,0,+1; n?13 and n=20), obtained from first-principles generalized gradient approximation density functional calculations based on norm-conserving pseudopotentials and numerical atomic basis sets. We obtain planar structures for the ground state of anionic (?=-1), neutral (?=0), and cationic (?=1) species of gold clusters with up to 12, 11, and 7 atoms, respectively. In contrast, the maximum size of planar clusters with ?=-1,0,+1 are n=(5,6,5) for silver and (5,6,4) for copper. For X20 we find a Td symmetry for gold and a compact Cs structure for silver and copper. Our results for the cluster geometries agree partially with previous first-principles calculations, and they are in good agreement with recent experimental results for anionic and cationic gold clusters. The tendency to planarity of gold clusters, which is much larger than in copper and silver, is strongly favored by relativistic effects, which decrease the s-d promotion energy and lead to hybridization of the half-filled 6s orbital with the fully occupied 5dz2 orbital. That picture is substantiated by analyzing our calculated density matrix for planar and three-dimensional clusters of gold and copper. The trends for the cohesive energy, ionization potentials, electron affinities, and highest accupied and lowest unoccupied molecular orbital gap, as the cluster size increases, are studied in detail for each noble metal and rationalized in terms of two- and three-dimensional electronic shell models. The most probable fragmentation channels for Xn? clusters are in very good agreement with available experiments.},
	number = {16},
	journal = {Physical Review B},
	author = {Fern\'{a}ndez, Eva M. and Soler, Jos\'{e} M. and Garz\'{o}n, Ignacio L. and Balb\'{a}s, Luis C.},
	month = oct,
	year = {2004},
	pages = {165403}
},

@article{kresse_efficient_1996,
	title = {Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set},
	volume = {54},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.54.11169},
	doi = {10.1103/PhysRevB.54.11169},
	abstract = {We present an efficient scheme for calculating the {Kohn-Sham} ground state of metallic systems using pseudopotentials and a plane-wave basis set. In the first part the application of Pulay{\textquoteright}s {DIIS} method (direct inversion in the iterative subspace) to the iterative diagonalization of large matrices will be discussed. Our approach is stable, reliable, and minimizes the number of order Natoms3 operations. In the second part, we will discuss an efficient mixing scheme also based on Pulay{\textquoteright}s scheme. A special {\textquoteleft}{\textquoteleft}metric{\textquoteright}{\textquoteright} and a special {\textquoteleft}{\textquoteleft}preconditioning{\textquoteright}{\textquoteright} optimized for a plane-wave basis set will be introduced. Scaling of the method will be discussed in detail for non-self-consistent and self-consistent calculations. It will be shown that the number of iterations required to obtain a specific precision is almost independent of the system size. Altogether an order Natoms2 scaling is found for systems containing up to 1000 electrons. If we take into account that the number of k points can be decreased linearly with the system size, the overall scaling can approach Natoms. We have implemented these algorithms within a powerful package called {VASP} {(Vienna} ab initio simulation package). The program and the techniques have been used successfully for a large number of different systems (liquid and amorphous semiconductors, liquid simple and transition metals, metallic and semiconducting surfaces, phonons in simple metals, transition metals, and semiconductors) and turned out to be very reliable. {\textcopyright} 1996 The American Physical Society.},
	number = {16},
	journal = {Physical Review B},
	author = {Kresse, G. and Furthm\"{u}ller, J.},
	month = oct,
	year = {1996},
	pages = {11169--11186}
},

@book{press_numerical_2007,
	title = {Numerical recipes},
	volume = {3},
	publisher = {Cambridge Univ Press},
	author = {Press, {W.H.} and Flannery, {B.P.} and Teukolsky, {S.A.} and Vetterling, {W.T.} and others},
	year = {2007}
},

@article{mansikka-aho_shell_1992,
	title = {Shell structure in large nonspherical metal clusters},
	volume = {46},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.46.12649},
	doi = {10.1103/PhysRevB.46.12649},
	abstract = {Electronic shell structure of icosahedral and cuboctahedral sodium clusters with 300 to 1500 atoms has been studied using a potential-well approximation for the effective one-electron potential. The results show that icosahedral clusters yield the same shell structure as spherical clusters up to the cluster size of about 500 atoms and that similarities persist until the cluster has about 1000 atoms. The shell structure of a cuboctahedral geometry begins to deviate from that of a sphere when the cluster size is about 100. A study on quadrupole deformations of large clusters shows that surface fluctuations in liquid clusters cannot destroy the shell structure even in the largest clusters.},
	number = {19},
	journal = {Physical Review B},
	author = {Mansikka-aho, J. and Hammar\'{e}n, E. and Manninen, M.},
	month = nov,
	year = {1992},
	pages = {12649}
},

@article{mansikka-aho_effects_1994,
	title = {Effects of the cluster surface on the electronic shell structure: faceting, roughness and softness},
	volume = {31},
	issn = {0178-7683},
	shorttitle = {Effects of the cluster surface on the electronic shell structure},
	url = {http://www.springerlink.com.globalproxy.cvt.dk/content/g1142257561ln188/},
	doi = {10.1007/BF01445003},
	number = {4},
	journal = {Zeitschrift f?r Physik D Atoms, Molecules and Clusters},
	author = {Mansikka-aho, J. and Manninen, M. and Hammar?n, E.},
	month = dec,
	year = {1994},
	pages = {253--258}
},

@article{ferrighi_2d3d_2009,
	title = {{2D-3D} Transition for Cationic and Anionic Gold Clusters: A Kinetic Energy Density Functional Study},
	volume = {131},
	shorttitle = {{2D-3D} Transition for Cationic and Anionic Gold Clusters},
	url = {http://dx.doi.org/10.1021/ja903069x},
	doi = {10.1021/ja903069x},
	number = {30},
	journal = {Journal of the American Chemical Society},
	author = {Ferrighi, Lara and Hammer, Bj?rk and Madsen, Georg K. H.},
	year = {2009},
	pages = {10605--10609},
	annote = {{PMID:} 19722634}
},

@article{fernandez_theoretical_2005,
	title = {Theoretical study of O2 and {CO} adsorption on Aun clusters (n = 5-10)},
	volume = {408},
	issn = {0009-2614},
	url = {http://www.sciencedirect.com/science/article/pii/S0009261405005889},
	doi = {16/j.cplett.2005.04.058},
	abstract = {{{\textless}p{\textgreater}{\textless}br/{\textgreater}We} have investigated the adsorption of O2 and {CO} on neutral Aun clusters, by means of first-principles density functional calculations. The O2 adsorption energy shows odd-even effects. The adsorption of {CO} occurs on top of the least coordinated Au atom, except for Au5 and Au7 where the bridge position is preferred. In these bridge sites, both the {CO} electronic charge and bond distance increase, whereas the vibrational frequency decreases, as compared with the values for {CO} adsorbed on top sites. By analyzing the partial density of states we show that the enhancement of [pi] back-donation in bridge isomers is the cause of these trends.{\textless}/p{\textgreater}},
	number = {4-6},
	journal = {Chemical Physics Letters},
	author = {Fern\'{a}ndez, Eva M. and Ordej\'{o}n, Pablo and Balb\'{a}s, Luis C.},
	month = jun,
	year = {2005},
	pages = {252--257}
},

@article{massobrio_first_1995,
	title = {First Principles Study of Photoelectron Spectra of Cu\_{n}{\textasciicircum}{-} Clusters},
	volume = {75},
	url = {http://link.aps.org/doi/10.1103/PhysRevLett.75.2104},
	doi = {10.1103/PhysRevLett.75.2104},
	abstract = {We have determined equilibrium geometries and electronic properties of neutral and anionic Cun (n = 2,9) clusters by means of first principles calculations in which s and d electrons are treated on equal footing. We find that the calculated electronic density of states is inadequate to interpret photoelectron spectra of Cun- clusters. We obtain good agreement between calculated excitation energies and experimental spectra when we include final states effects.},
	number = {11},
	journal = {Physical Review Letters},
	author = {Massobrio, Carlo and Pasquarello, Alfredo and Car, Roberto},
	year = {1995},
	pages = {2104}
},

@article{baletto_structural_2005,
	title = {Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects},
	volume = {77},
	shorttitle = {Structural properties of nanoclusters},
	url = {http://link.aps.org/doi/10.1103/RevModPhys.77.371},
	doi = {10.1103/RevModPhys.77.371},
	abstract = {The structural properties of free nanoclusters are reviewed. Special attention is paid to the interplay of energetic, thermodynamic, and kinetic factors in the explanation of cluster structures that are actually observed in experiments. The review starts with a brief summary of the experimental methods for the production of free nanoclusters and then considers theoretical and simulation issues, always discussed in close connection with the experimental results. The energetic properties are treated first, along with methods for modeling elementary constituent interactions and for global optimization on the cluster potential-energy surface. After that, a section on cluster thermodynamics follows. The discussion includes the analysis of solid-solid structural transitions and of melting, with its size dependence. The last section is devoted to the growth kinetics of free nanoclusters and treats the growth of isolated clusters and their coalescence. Several specific systems are analyzed.},
	number = {1},
	journal = {Reviews of Modern Physics},
	author = {Baletto, Francesca and Ferrando, Riccardo},
	month = may,
	year = {2005},
	pages = {371}
},

@article{mills_oxygen_2003,
	title = {Oxygen adsorption on Au clusters and a rough Au(111) surface: The role of surface flatness, electron confinement, excess electrons, and band gap},
	volume = {118},
	issn = {00219606},
	shorttitle = {Oxygen adsorption on Au clusters and a rough Au(111) surface},
	url = {http://link.aip.org/link/JCPSA6/v118/i9/p4198/s1&Agg=doi},
	doi = {10.1063/1.1542879},
	journal = {The Journal of Chemical Physics},
	author = {Mills, Greg and Gordon, Mark S. and Metiu, Horia},
	year = {2003},
	pages = {4198}
},

@book{bransden_introduction_1989,
	title = {Introduction to quantum mechanics},
	publisher = {Longman},
	author = {Bransden, {B.H.} and Joachain, {C.J.}},
	year = {1989}
},

@article{molina_recent_2005,
	title = {Some recent theoretical advances in the understanding of the catalytic activity of Au},
	volume = {291},
	issn = {{0926-860X}},
	url = {http://www.sciencedirect.com/science/article/pii/S0926860X05002528},
	doi = {10.1016/j.apcata.2005.01.050},
	abstract = {We present a small review of recent density-functional-theory {(DFT)} studies of the reactivity towards {CO} oxidation of supported Au nano-particles. The possible structure of the periphery of the interface between a Au particle and an oxide support is discussed. A certain structure, in which low coordinated Au atoms are overhanging the support without binding directly to the oxide atoms, is argued to be prototypical of medium-sized Au particles. This structure is shown to be particularly active both at the edges and at the corners of Au particles. Examples from the literature of Au systems supported on {MgO(1\&\#xa0;0\&\#xa0;0)} and {rutile-TiO2(1\&\#xa0;1\&\#xa0;0)} are reviewed and new data are given for the reactivity of facet, edge, and corner sites of a Au34 cluster supported on {MgO(1\&\#xa0;0\&\#xa0;0).} On the non-reducible oxide support, {MgO(1\&\#xa0;0\&\#xa0;0)}, the {CO} oxidation is found to occur via {CO} adsorption to the Au particles and subsequent {CO-promoted} O2 capture and formation of a {CO\^{A}{\textperiodcentered}O2} reaction intermediate complex. On the reducible oxide support, {TiO2(1\&\#xa0;1\&\#xa0;0)}, the O2 is found to adsorb independently of the {CO.} However, on this support, the reaction still proceeds via {CO\^{A}{\textperiodcentered}O2} formation rather than via O2 dissociation.},
	number = {1-2},
	journal = {Applied Catalysis A: General},
	author = {Molina, {L.M.} and Hammer, B.},
	month = sep,
	year = {2005},
	keywords = {Au, Clusters, {CO} oxidation, Density-functional-theory, Metal-oxide interface, Nano-particles},
	pages = {21--31}
},

@article{liu_catalytic_2002,
	title = {Catalytic Role of Gold in {Gold-Based} Catalysts:  A Density Functional Theory Study on the {CO} Oxidation on Gold},
	volume = {124},
	shorttitle = {Catalytic Role of Gold in {Gold-Based} Catalysts},
	url = {http://dx.doi.org/10.1021/ja0205885},
	doi = {10.1021/ja0205885},
	abstract = {Gold-based catalysts have been of intense interests in recent years, being regarded as a new generation of catalysts due to their unusually high catalytic performance. For example, {CO} oxidation on {Au/TiO2} has been found to occur at a temperature as low as 200 K. Despite extensive studies in the field, the microscopic mechanism of {CO} oxidation on Au-based catalysts remains controversial. Aiming to provide insight into the catalytic roles of Au, we have performed extensive density functional theory calculations for the elementary steps in {CO} oxidation on Au surfaces. O atom adsorption, {CO} adsorption, O2 dissociation, and {CO} oxidation on a series of Au surfaces, including flat surfaces, defects and small clusters, have been investigated in detail. Many transition states involved are located, and the lowest energy pathways are determined. We find the following: (i) the most stable site for O atom on Au is the bridge site of step edge, not a kink site; (ii) O2 dissociation on Au {(O22Oad)} is hindered by high barriers with the lowest barrier being 0.93 {eV} on a step edge; (iii) {CO} can react with atomic O with a substantially lower barrier, 0.25 {eV}, on Au steps where {CO} can adsorb; (iv) {CO} can react with molecular O2 on Au steps with a low barrier of 0.46 {eV}, which features an unsymmetrical four-center intermediate state {(O-O-CO);} and (v) O2 can adsorb on the interface of {Au/TiO2} with a reasonable chemisorption energy. On the basis of our calculations, we suggest that (i) O2 dissociation on Au surfaces including particles cannot occur at low temperatures; (ii) {CO} oxidation on Au/inactive-materials occurs on Au steps via a two-step mechanism: {CO+O2CO2+O}, and {CO+OCO2;} and (iii) {CO} oxidation on Au/active-materials also follows the two-step mechanism with reactions occurring at the interface.},
	number = {49},
	journal = {Journal of the American Chemical Society},
	author = {Liu, {Zhi-Pan} and Hu, P. and Alavi, Ali},
	month = dec,
	year = {2002},
	pages = {14770--14779},
	annote = {{PMID:} 12465990}
},

@article{pyykko_theoretical_2008,
	title = {Theoretical chemistry of gold. {III}},
	volume = {37},
	number = {9},
	journal = {Chemical Society Reviews},
	author = {Pyykko, P.},
	year = {2008},
	pages = {1967{\textendash}1997}
},

@article{abild-pedersen_co_2007,
	title = {{CO} adsorption energies on metals with correction for high coordination adsorption sites - A density functional study},
	volume = {601},
	issn = {0039-6028},
	url = {http://www.sciencedirect.com/science/article/pii/S0039602807001057},
	doi = {16/j.susc.2007.01.052},
	abstract = {{{\textless}p{\textgreater}{\textless}br/{\textgreater}We} investigate the accuracy of carbon monoxide adsorption energies and site preferences for the metals Ag, Al, Au, Co, Cu, Fe, Ir, Mo, Ni, Pd, Pt, Re, Rh, Ru, W, and Zn using the {RPBE} functional with a recently suggested empirical adsorption energy correction for carbon monoxide based on the internal {CO} stretch vibrational frequency. We find that when including the correction, the adsorption site preference for six of the metals changes, and all adsorption site predictions become accurate. We also collect a large number of experimental studies for comparison with our calculated adsorption energies. The mean absolute deviation including the correction is found to be less than 0.2~{eV}, showing that the {RPBE} functional gives a much better quantitative agreement between experiments and calculations than the {PW91} functional.{\textless}/p{\textgreater}},
	number = {7},
	journal = {Surface Science},
	author = {{Abild-Pedersen}, F. and Andersson, {M.P.}},
	month = apr,
	year = {2007},
	keywords = {Adsorption energies, Blyholder model, Carbon monoxide, Correction, Density functional calculations, Overbinding},
	pages = {1747--1753}
},

@article{sankey_ab_1989,
	title = {Ab initio multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems},
	volume = {40},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.40.3979},
	doi = {10.1103/PhysRevB.40.3979},
	abstract = {A new, approximate method has been developed for computing total energies and forces for a variety of applications including molecular-dynamics simulations of covalent materials. The method is tight-binding-like and is founded on density-functional theory within the pseudopotential scheme. Slightly excited pseudo-atomic-orbitals are used to derive the tight-binding Hamiltonian matrix in real space. The method is used to find the electronic states and total energies for a variety of crystalline phases of Si and the Si2 molecule. Excellent agreement is found with experiment and other first-principles methods. As simple applications of the method, we perform a molecular-dynamics simulated-annealing study of the Si3 molecule to determine the ground-state configuration, and a molecular-dynamics simulation of the spectral density function of the Si2 molecule at high and low excitation levels.},
	number = {6},
	journal = {Physical Review B},
	author = {Sankey, Otto F. and Niklewski, David J.},
	year = {1989},
	pages = {3979}
},

@article{chandrakumar_relationship_2004,
	title = {Relationship between Ionization Potential, Polarizability, and Softness:  A Case Study of Lithium and Sodium Metal Clusters},
	volume = {108},
	shorttitle = {Relationship between Ionization Potential, Polarizability, and Softness},
	url = {http://dx.doi.org/10.1021/jp048522e},
	doi = {10.1021/jp048522e},
	number = {32},
	journal = {The Journal of Physical Chemistry A},
	author = {Chandrakumar, K. R. S. and Ghanty, Tapan K. and Ghosh, Swapan K.},
	year = {2004},
	pages = {6661--6666}
},

@article{holzwarth_projector_2001,
	title = {A Projector Augmented Wave {(PAW)} code for electronic structure calculations, Part I: atompaw for generating atom-centered functions},
	volume = {135},
	issn = {0010-4655},
	shorttitle = {A Projector Augmented Wave {(PAW)} code for electronic structure calculations, Part I},
	url = {http://www.sciencedirect.com/science/article/pii/S0010465500002447},
	doi = {10.1016/S0010-4655(00)00244-7},
	abstract = {The computer program atompaw generates projector and basis functions which are needed for performing electronic structure calculations based on the Projector Augmented Wave {(PAW)} method. The program is applicable to materials throughout the periodic table. For each element, the user inputs the atomic number, the electronic configuration, a choice of basis functions, and an augmentation radius. The program produces an output file containing the projector and basis functions and the corresponding matrix elements in a form which can be read be the pwpaw {PAW} code. Additional data files are also produced which can be used to help evaluate the accuracy and efficiency of the generated functions.},
	number = {3},
	journal = {Computer Physics Communications},
	author = {Holzwarth, {N.A.W.} and Tackett, {A.R.} and Matthews, {G.E.}},
	month = apr,
	year = {2001},
	keywords = {Calculational methods, Density functional calculation, Electronic structure calculations, Local density approximation, {PAW}, Projector Augmented Wave method},
	pages = {329--347}
},

@article{rostgaard_projector_2009,
	title = {The Projector Augmented-wave Method},
	url = {http://arxiv.org/abs/0910.1921},
	abstract = {The purpose of this text is to give a self-contained description of the basic theory of the projector augmented-wave {(PAW)} method, as well as most of the details required to make the method work in practice. These two topics are covered in the first two sections, while the last is dedicated to examples of how to apply the {PAW} transformation when extracting non-standard quantities from a density-functional theory {(DFT)} calculation.},
	journal = {{arXiv:0910.1921}},
	author = {Rostgaard, Carsten},
	month = oct,
	year = {2009},
	keywords = {Condensed Matter - Materials Science, Physics - Chemical Physics}
},

@article{xing_structural_2006,
	title = {Structural evolution of Au nanoclusters: From planar to cage to tubular motifs},
	volume = {74},
	shorttitle = {Structural evolution of Au nanoclusters},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.74.165423},
	doi = {10.1103/PhysRevB.74.165423},
	abstract = {The evolution of structural motifs of gold cluster anions, Aun-, in the size range n=11{\textendash}24 has been determined through a comparison of electron diffraction data with density functional calculations. The results provide clear evidence for a transformation from planar to three-dimensional structures in the range n=12{\textendash}14, the development of cage structures for n=16 and 17, the appearance of a tetrahedral structure at n=20, and the emergence of a highly symmetric tubular structure for n=24.},
	number = {16},
	journal = {Physical Review B},
	author = {Xing, Xiaopeng and Yoon, Bokwon and Landman, Uzi and Parks, Joel H.},
	month = oct,
	year = {2006},
	pages = {165423}
},

@article{cleveland_structural_1997,
	title = {Structural evolution of larger gold clusters},
	volume = {40},
	issn = {0178-7683},
	url = {http://www.springerlink.com.globalproxy.cvt.dk/content/wk8a68xmrqytp2ar/},
	doi = {10.1007/s004600050263},
	number = {1-4},
	journal = {Zeitschrift f?r Physik D Atoms, Molecules and Clusters},
	author = {Cleveland, Charles L. and Landman, Uzi and Shafigullin, Marat N. and Stephens, Peter W. and Whetten, Robert L.},
	month = may,
	year = {1997},
	pages = {503--508}
},

@article{clemenger_ellipsoidal_1985,
	title = {Ellipsoidal shell structure in free-electron metal clusters},
	volume = {32},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.32.1359},
	doi = {10.1103/PhysRevB.32.1359},
	abstract = {The possibility of ellipsoidal distortions in free-electron metal clusters, analogous to the shape variations among atomic nuclei, is investigated with the use of a modified Nilsson Hamiltonian. In most cases, the predicted equilibrium shape is ellipsoidal rather than spherical, so that the spherical shells are divided into ellipsoidal subshells. A strong correlation is observed between the energy-level sequence of these subshells and the sequence of peaks in alkali-metal cluster mass spectra, indicating that metal clusters generally assume approximately ellipsoidal shapes.},
	number = {2},
	journal = {Physical Review B},
	author = {Clemenger, Keith},
	month = jul,
	year = {1985},
	pages = {1359}
},

@article{pyykko_relativity_1979,
	title = {Relativity and the periodic system of elements},
	volume = {12},
	url = {http://dx.doi.org/10.1021/ar50140a002},
	doi = {10.1021/ar50140a002},
	number = {8},
	journal = {Accounts of Chemical Research},
	author = {Pyykko, Pekka and Desclaux, Jean Paul},
	year = {1979},
	pages = {276--281}
},

@article{magaud_limitation_1991,
	title = {Limitation on the success of the jellium model for metal clusters},
	volume = {183},
	issn = {0009-2614},
	url = {http://www.sciencedirect.com/science/article/pii/000926149190387O},
	doi = {16/0009-2614(91)90387-O},
	abstract = {{{\textless}p{\textgreater}{\textless}br/{\textgreater}The} underlying reason for the success of the jellium model in describing the magic numbers of metal clusters is examined by studying the effect of geometry on the electronic energy levels in Kn clusters. Through self-consistent calculations we show that the shifts in the energy levels due to the {Jahn-Teller} distortion of the geometry are small compared to the energy gaps between various angular momentum states in small clusters, but becomes prominent in large clusters. Consequently, the magic numbers arising due to shell closure are not affected by geometry in small clusters, setting upper limits for the validity of the jellium model numbers.{\textless}/p{\textgreater}},
	number = {5},
	journal = {Chemical Physics Letters},
	author = {Magaud, L. and Khanna, S. N. and Jena, P.},
	month = sep,
	year = {1991},
	pages = {333--336}
},

@article{reimann_electronic_2002,
	title = {Electronic structure of quantum dots},
	volume = {74},
	url = {http://link.aps.org/doi/10.1103/RevModPhys.74.1283},
	doi = {10.1103/RevModPhys.74.1283},
	abstract = {The properties of quasi-two-dimensional semiconductor quantum dots are reviewed. Experimental techniques for measuring the electronic shell structure and the effect of magnetic fields are briefly described. The electronic structure is analyzed in terms of simple single-particle models, density-functional theory, and {\textquotedblleft}exact{\textquotedblright} diagonalization methods. The spontaneous magnetization due to Hund{\textquoteright}s rule, spin-density wave states, and electron localization are addressed. As a function of the magnetic field, the electronic structure goes through several phases with qualitatively different properties. The formation of the so-called maximum-density droplet and its edge reconstruction is discussed, and the regime of strong magnetic fields in finite dot is examined. In addition, quasi-one-dimensional rings, deformed dots, and dot molecules are considered.},
	number = {4},
	journal = {Reviews of Modern Physics},
	author = {Reimann, Stephanie M. and Manninen, Matti},
	month = nov,
	year = {2002},
	pages = {1283}
},

@article{rao_metal_2000,
	title = {Metal nanoparticles and their assemblies},
	volume = {29},
	issn = {03060012},
	url = {http://pubs.rsc.org.globalproxy.cvt.dk/en/Content/ArticleLanding/2000/CS/a904518j},
	doi = {10.1039/a904518j},
	number = {1},
	journal = {Chemical Society Reviews},
	author = {Rao, C. N. Ramachandra and Kulkarni, Giridhar U. and Thomas, P. John and Edwards, Peter P.},
	year = {2000},
	pages = {27--35}
},

@article{de_heer_physics_1993,
	title = {The physics of simple metal clusters: experimental aspects and simple models},
	volume = {65},
	shorttitle = {The physics of simple metal clusters},
	url = {http://link.aps.org/doi/10.1103/RevModPhys.65.611},
	doi = {10.1103/RevModPhys.65.611},
	abstract = {The study of simple metal clusters has burgeoned in the last decade, motivated by the growing interest in the evolution of physical properties from the atom to the bulk solid, a progression passing through the domain of atomic clusters. On the experimental side, the rapid development of new techniques for producing the clusters and for probing and detecting them has resulted in a phenomenal increase in our knowledge of these systems. For clusters of the simplest metals, the alkali and noble metals, the electronic structure is dominated by the number of valence electrons, and the ionic cores are of secondary importance. These electrons are delocalized, and the electronic system exhibits a shell structure that is closely related to the well-known nuclear shell structure. In this article the results from a broad range of experiments are reviewed and compared with theory. Included are the behavior of the mass-abundance spectra, polarizabilities, ionization potentials, photoelectron spectra, optical spectra, and fragmentation phenomena.},
	number = {3},
	journal = {Reviews of Modern Physics},
	author = {de Heer, Walt A.},
	month = jul,
	year = {1993},
	pages = {611}
},

@article{jiang_trends_2009,
	title = {Trends in {CO} Oxidation Rates for Metal Nanoparticles and {Close-Packed}, Stepped, and Kinked Surfaces},
	volume = {113},
	url = {http://dx.doi.org/10.1021/jp811185g},
	doi = {10.1021/jp811185g},
	number = {24},
	journal = {The Journal of Physical Chemistry C},
	author = {Jiang, T. and Mowbray, D. J. and Dobrin, S. and Falsig, H. and Hvolb{\ae}k, B. and Bligaard, T. and N?rskov, J. K.},
	month = jun,
	year = {2009},
	pages = {10548--10553}
},

@article{zhao_structural_2010,
	title = {Structural evolution of Aun (n=20-32) clusters: Lowest-lying structures and relativistic effects},
	volume = {374},
	issn = {0375-9601},
	shorttitle = {Structural evolution of Aun (n=20-32) clusters},
	url = {http://www.sciencedirect.com/science/article/pii/S0375960109015680},
	doi = {16/j.physleta.2009.12.032},
	abstract = {{{\textless}p{\textgreater}{\textless}br/{\textgreater}The} size-dependent evolution of structural and electronic structural motifs between the famous pyramidal Au20 and Ih-symmetry Au32 is investigated using density functional theory within the general gradient approximation. When cluster size n increases from 20 to 26, the calculation results further suggest previous structural evolution. However, when cluster size n exceeds 26, new very promising ground-state candidates are revealed. The hollow columnar structures with a single additional atom on the axis at n=27-28 appear instead of the transitional hollow tubelike configurations. The most-stable structures over the range n=29-32 are obtained by dualization procedure from carbon fullerenes. Odd-even alternation behaviors are found in the second difference of binding energies and the gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital over all the size range. The partial density of states and molecular orbitals both display sp-d hybridization due to the relativistic effects in gold clusters that play a dominant role on structural evolution.{\textless}/p{\textgreater}},
	number = {8},
	journal = {Physics Letters A},
	author = {Zhao, {Hui-Yan} and Ning, Hua and Wang, Jing and Su, {Xiu-Jie} and Guo, {Xin-Ge} and Liu, Ying},
	month = feb,
	year = {2010},
	keywords = {Density-functional theory, Geometrical structure of clusters, Relativistic effects},
	pages = {1033--1038}
},

@article{norsko_chemisorption_1990,
	title = {Chemisorption on metal surfaces},
	volume = {53},
	issn = {0034-4885},
	url = {http://iopscience.iop.org.globalproxy.cvt.dk/0034-4885/53/10/001},
	doi = {10.1088/0034-4885/53/10/001},
	number = {10},
	journal = {Reports on Progress in Physics},
	author = {Norsko, J K},
	month = oct,
	year = {1990},
	pages = {1253--1295}
},

@article{brack_funny_1972,
	title = {Funny Hills: The {Shell-Correction} Approach to Nuclear Shell Effects and Its Applications to the Fission Process},
	volume = {44},
	shorttitle = {Funny Hills},
	url = {http://link.aps.org/doi/10.1103/RevModPhys.44.320},
	doi = {10.1103/RevModPhys.44.320},
	abstract = {This paper reviews various results related to the single-particle structure in spherical and deformed nuclei, discussed from the viewpoint of the so-called shell-correction method. This method stresses the importance of large-scale nonuniformities in the energy distribution of the individual particles especially near the Fermi energy. The way in which these nonuniformities affect in an essential way many nuclear properties, such as the shape stiffness, the spatial density distribution, the total mass of the nucleus, the mass and inertia of the nuclear shape variations, etc. is also discussed. Against this background, the behavior of the nuclear deformation energy is described, in particular for larger distortions relevant to the fission process. In this connection, some qualitative singularities of the phenomenological liquid-drop deformation energy at large shape distortions are pointed out, and their possible implications for fission are discussed. As the problems considered cover a wide range of nuclear properties, this paper is not a review in the narrow sense of the word. Comparison with other approaches as well as historic references are given mainly to clarify specific points, because a complete review would be a monumental undertaking.},
	number = {2},
	journal = {Reviews of Modern Physics},
	author = {{BRACK}, M. and {DAMGAARD}, {JENS} and {JENSEN}, A. S. and {PAULI}, H. C. and {STRUTINSKY}, V. M. and {WONG}, C. Y.},
	month = apr,
	year = {1972},
	pages = {320}
},

@article{harbola_magic_1992,
	title = {Magic numbers for metallic clusters and the principle of maximum hardness},
	volume = {89},
	url = {http://www.pnas.org/content/89/3/1036.abstract},
	abstract = {It is shown that for relatively more stable metallic clusters (those with magic number of atoms) the chemical hardness {(I-A)} too is relatively larger. Thus the occurrence of magic numbers for metal clusters whose stability is determined by their electronic shell structure can be understood as a manifestation of the principle of maximum hardness. This may also represent a possible way of delineating clusters with stability dominated by their electronic shell structure from those for which the magic numbers occur as a result of their geometric structure.},
	number = {3},
	journal = {Proceedings of the National Academy of Sciences},
	author = {Harbola, M K},
	month = feb,
	year = {1992},
	pages = {1036 --1039}
},

@article{vanderbilt_optimally_1985-1,
	title = {Optimally smooth norm-conserving pseudopotentials},
	volume = {32},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.32.8412},
	doi = {10.1103/PhysRevB.32.8412},
	abstract = {Modern norm-conserving pseudopotentials are constructed to satisfy a set of criteria for the matching of pseudo- and all-electron eigenvalues and wave functions. In practice, it is also desirable that they be as smooth as possible, so that their reciprocal-space representation decays as quickly as possible. To this end, a simple modification of a standard pseudopotential generation scheme is developed. The new, smoother potentials are shown to decay significantly faster in reciprocal space, with no loss of transferability.},
	number = {12},
	journal = {Physical Review B},
	author = {Vanderbilt, David},
	month = dec,
	year = {1985},
	pages = {8412--8415}
},

@article{barnard_using_2006,
	title = {Using theory and modelling to investigate shape at the nanoscale},
	volume = {16},
	issn = {0959-9428},
	url = {http://pubs.rsc.org.globalproxy.cvt.dk/en/Content/ArticleLanding/2006/JM/b513095f},
	doi = {10.1039/b513095f},
	number = {9},
	journal = {Journal of Materials Chemistry},
	author = {Barnard, Amanda S.},
	year = {2006},
	pages = {813}
},

@article{mark_b._electronic_1992,
	title = {Electronic shell structure in the ionization potentials of copper clusters},
	volume = {192},
	issn = {0009-2614},
	url = {http://www.sciencedirect.com/science/article/pii/000926149285440L},
	doi = {10.1016/0009-2614(92)85440-L},
	abstract = {The ionization potentials {(IPs)} of copper clusters {(Cun)} up to 150 atoms have been bracketed using laser photoionization. Large decreases in {IP} at n = 2, 8, 20, 30, 34, 40 and 60 atoms are observed, as well as a strong odd\^{a}{\texteuro}{\textquotedblright}even alternation extending beyond 100 atoms. These features correspond to electronic shell and subshell closings predicted for systems of n valence electrons confined to spherical or spheroidal potentials. The decreases in {IP} expected to accompany shell closings at n = 58 and 92 are absent, however, and a new set of local extrema are observed, including local maxima at n = 57 and 88\^{a}{\texteuro}{\textquotedblleft}91 and minima at n = 49 and 92. The possibility of perturbations to the electronic energy level structure due to geometric packing constraints is discussed.},
	number = {1},
	journal = {Chemical Physics Letters},
	author = {Mark B., Knickelbein},
	month = apr,
	year = {1992},
	pages = {129--134}
},

@article{kohn_self-consistent_1965,
	title = {{Self-Consistent} Equations Including Exchange and Correlation Effects},
	volume = {140},
	url = {http://link.aps.org/doi/10.1103/PhysRev.140.A1133},
	doi = {10.1103/PhysRev.140.A1133},
	abstract = {From a theory of Hohenberg and Kohn, approximation methods for treating an inhomogeneous system of interacting electrons are developed. These methods are exact for systems of slowly varying or high density. For the ground state, they lead to self-consistent equations analogous to the Hartree and {Hartree-Fock} equations, respectively. In these equations the exchange and correlation portions of the chemical potential of a uniform electron gas appear as additional effective potentials. {(The} exchange portion of our effective potential differs from that due to Slater by a factor of 2/3.) Electronic systems at finite temperatures and in magnetic fields are also treated by similar methods. An appendix deals with a further correction for systems with short-wavelength density oscillations.},
	number = {{4A}},
	journal = {Physical Review},
	author = {Kohn, W. and Sham, L. J.},
	month = nov,
	year = {1965},
	pages = {A1133}
},

@article{turner_selective_2008-1,
	title = {Selective oxidation with dioxygen by gold nanoparticle catalysts derived from 55-atom clusters},
	volume = {454},
	issn = {0028-0836},
	url = {http://dx.doi.org/10.1038/nature07194},
	doi = {10.1038/nature07194},
	number = {7207},
	journal = {Nature},
	author = {Turner, Mark and Golovko, Vladimir B. and Vaughan, Owain P. H. and Abdulkin, Pavel and {Berenguer-Murcia}, Angel and Tikhov, Mintcho S. and Johnson, Brian F. G. and Lambert, Richard M.},
	year = {2008},
	pages = {981--983}
},

@article{kleis_finite_????,
	title = {Finite Size Effects in Chemical Bonding: From Small Clusters to Solids},
	shorttitle = {Finite Size Effects in Chemical Bonding},
	journal = {Catalysis Letters},
	author = {Kleis, J. and Greeley, J. and Romero, N. A. and Morozov, V. A. and Falsig, H. and Larsen, A. H. and Lu, J. and Mortensen, J. J. and Du\l{}ak, M. and Thygesen, K. S. and others},
	pages = {1{\textendash}5}
},

@article{hohenberg_inhomogeneous_1964,
	title = {Inhomogeneous Electron Gas},
	volume = {136},
	url = {http://link.aps.org/doi/10.1103/PhysRev.136.B864},
	doi = {10.1103/PhysRev.136.B864},
	abstract = {This paper deals with the ground state of an interacting electron gas in an external potential v(r). It is proved that there exists a universal functional of the density, F[n(r)], independent of v(r), such that the expression {E=?v(r)n(r)dr+F[n(r)]} has as its minimum value the correct ground-state energy associated with v(r). The functional F[n(r)] is then discussed for two situations: (1) n(r)=n0+n?(r), n?/n0<<1, and (2) n(r)=?(r/r0) with ? arbitrary and r0{\textrightarrow}$\infty$. In both cases F can be expressed entirely in terms of the correlation energy and linear and higher order electronic polarizabilities of a uniform electron gas. This approach also sheds some light on generalized {Thomas-Fermi} methods and their limitations. Some new extensions of these methods are presented.},
	number = {{3B}},
	journal = {Physical Review},
	author = {Hohenberg, P. and Kohn, W.},
	month = nov,
	year = {1964},
	pages = {B864}
},

@article{martin_electronic_1991,
	title = {Electronic shells and shells of atoms in metallic clusters},
	volume = {19},
	issn = {0178-7683},
	url = {http://www.springerlink.com.globalproxy.cvt.dk/content/wpp1m14305443492/},
	doi = {10.1007/BF01448248},
	number = {1-4},
	journal = {Zeitschrift f?r Physik D Atoms, Molecules and Clusters},
	author = {Martin, T. P. and Bergmann, T. and G?hlich, H. and Lange, T.},
	month = mar,
	year = {1991},
	pages = {25--29}
},

@article{barnard_equilibrium_2005,
	title = {Equilibrium Morphology of {Face-Centered} Cubic Gold Nanoparticles {\textgreater}3 nm and the Shape Changes Induced by Temperature},
	volume = {109},
	url = {http://dx.doi.org/10.1021/jp054279n},
	doi = {10.1021/jp054279n},
	number = {51},
	journal = {The Journal of Physical Chemistry B},
	author = {Barnard, A. S. and Lin, X. M. and Curtiss, L. A.},
	month = dec,
	year = {2005},
	pages = {24465--24472},
	annote = {{PMID:} 16375449}
},

@article{gusso_study_2008,
	title = {Study on the maximum accuracy of the pseudopotential density functional method with localized atomic orbitals versus plane-wave basis sets},
	volume = {128},
	issn = {00219606},
	url = {http://link.aip.org/link/JCPSA6/v128/i4/p044102/s1&Agg=doi},
	doi = {10.1063/1.2821023},
	journal = {The Journal of Chemical Physics},
	author = {Gusso, Michele},
	year = {2008},
	pages = {044102}
},

@article{anglada_systematic_2002,
	title = {Systematic generation of finite-range atomic basis sets for linear-scaling calculations},
	volume = {66},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.66.205101},
	doi = {10.1103/PhysRevB.66.205101},
	abstract = {Basis sets of atomic orbitals are very efficient for density functional calculations but lack a systematic variational convergence. We present a method to optimize numerical atomic orbitals variationally, using a single parameter to control their range. The efficiency of the basis generation scheme is tested and compared with other schemes for multiple ? basis sets. The scheme is shown to be comparable in quality to other widely used schemes albeit offering better performance for linear-scaling computations.},
	number = {20},
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	month = nov,
	year = {2002},
	pages = {205101}
},

@article{takeda_scalar_1978,
	title = {The scalar relativistic approximation},
	volume = {32},
	issn = {{0340-224X}, 1434-6036},
	url = {http://www.springerlink.com.globalproxy.cvt.dk/content/w46746387628g2x3/},
	doi = {10.1007/BF01322185},
	journal = {Zeitschrift f?r Physik B Condensed Matter and Quanta},
	author = {Takeda, T.},
	month = mar,
	year = {1978},
	pages = {43--48}
}