First-principles study of intermediate size silver clusters: Shape evolution and its impact on cluster properties

M. Yang, K. A. Jackson, J. Jellinek

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Abstract

Low-energy isomers of AgN 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 CuN clusters [M. Yang, J. Chem. Phys. 124, 24308 (2006)]. Layered configurations dominate the list of the lowest-energy isomers of AgN 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 NaN and CuN. 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 AgN are in good agreement with the available experimental data.

Original languageEnglish
Article number144308
JournalJournal of Chemical Physics
Volume125
Issue number14
DOIs
StatePublished - 2006
Externally publishedYes

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