L. C. Balbás

Planar and cagelike structures of gold clusters: Density-functional pseudopotential calculations

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

Study of the Structural and Electronic Properties of RhN and RuN Clusters (N < 20) within the Density Functional Theory

{\mathrm{Au}}_{n}

Theoretical Study of Oxygen Adsorption on Pure Aun+1+ and Doped MAun+ Cationic Gold Clusters for M = Ti, Fe and n = 3−7

structures, with up to

Theoretical study of the stability of AgN2+, AgN, AgN, AgN− and NaN− clusters as a function of size using the density functional formalism

n=11

All-electron and pseudopotential study of the spin-polarization of the V(001) surface: LDA versus GGA

, 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

STRUCTURAL PROPERTIES OF BIMETALLIC CLUSTERS FROM DENSITY FUNCTIONAL CALCULATIONS

{O}_{h}

Ab initio study of the adsorption of NO on the Rh6(+) cluster.

,

GGA versus van der Waals density functional results for mixed gold/mercury molecules and pure Au and Hg cluster properties

{T}_{d}

Evaluation of exchange-correlation energy, potential, and stress

, and

Non-local exchange and local Coulomb correlation energy density functionals for finite many-electron systems

{I}_{h}