First-principles study of intermediate size silver clusters: Shape evolution and its impact on cluster properties.
Low-energy isomers of Ag(N) clusters are studied within gradient-corrected density functional theory over the size range of N = 9-20. The candidate conformations are drawn from an extensive structural database created in a recent exploration of Cu(N) clusters [M. Yang et al., J. Chem. Phys. 124, 24308 (2006)]. Layered configurations dominate the list of the lowest-energy isomers of Ag(N) for N < 16. The most stable structures for N > 16 are compact with quasispherical shapes. The size-driven shape evolution is similar to that found earlier for Na(N) and Cu(N). The shape change has a pronounced effect on the cluster cohesive energies, ionization potentials, and polarizabilities. The properties computed for the most stable isomers of Ag(N) are in good agreement with the available experimental data.
Yang
M
M
Physics Department, Central Michigan University, Mt. Pleasant, Michigan 48859, USA.
Jackson
K A
KA
Jellinek
J
J