skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

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.

Authors:
;  [1]
  1. Instituto de Investigacions Tecnoloxicas and Departamento de Fisica Aplicada, Universidade de Santiago de Compostela, E-15782 Santiago de Compostela (Spain)
Publication Date:
OSTI Identifier:
20982348
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. A; Journal Volume: 75; Journal Issue: 3; Other Information: DOI: 10.1103/PhysRevA.75.033202; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
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

Citation Formats

Pereiro, M., and Baldomir, D.. Structure of small silver clusters and static response to an external electric field. United States: N. p., 2007. Web. doi:10.1103/PHYSREVA.75.033202.
Pereiro, M., & Baldomir, D.. Structure of small silver clusters and static response to an external electric field. United States. doi:10.1103/PHYSREVA.75.033202.
Pereiro, M., and Baldomir, D.. Thu . "Structure of small silver clusters and static response to an external electric field". United States. doi:10.1103/PHYSREVA.75.033202.
@article{osti_20982348,
title = {Structure of small silver clusters and static response to an external electric field},
author = {Pereiro, M. and Baldomir, D.},
abstractNote = {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.},
doi = {10.1103/PHYSREVA.75.033202},
journal = {Physical Review. A},
number = 3,
volume = 75,
place = {United States},
year = {Thu Mar 15 00:00:00 EDT 2007},
month = {Thu Mar 15 00:00:00 EDT 2007}
}