Structure of small silver clusters and static response to an external electric field

Journal Article · Thu Mar 15 04:00:00 UTC 2007 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.75.033202· OSTI ID:20982348

Pereiro, M; Baldomir, D ^[1]

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1. Instituto de Investigacions Tecnoloxicas and Departamento de Fisica Aplicada, Universidade de Santiago de Compostela, E-15782 Santiago de Compostela (Spain)

The static response properties and the structural stability of silver clusters in the size range 1{<=}n{<=}23 have been studied using a linear combination of atomic Gaussian-type orbitals within the density functional theory in the finite field approach. The Kohn-Sham equations have been solved in conjunction with a generalized gradient approximation (GGA) exchange-correlation functional. A proof that the finite basis set GGA calculation satisfies the Hellmann-Feynman theorem is also included in the Appendix. The calculated polarizabilities of silver clusters are compared with the experimental measurements and the jellium model in the spillout approximation. Despite the fact that the calculated polarizabilities are in good agreement with both of them, we have found that the polarizability appears to be strongly correlated to the cluster shape and the highest occupied-lowest unoccupied molecular-orbital gap.

• OSTI ID: 20982348
• Journal Information: Physical Review. A, Journal Name: Physical Review. A Journal Issue: 3 Vol. 75; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
APPROXIMATIONS
ATOMIC CLUSTERS
CORRELATIONS
DENSITY FUNCTIONAL METHOD
ELECTRIC FIELDS
ENERGY LEVELS
LCAO METHOD
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
POLARIZABILITY
SILVER
STABILITY