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Title: Metal-cluster ionization energy: A profile-insensitive exact expression for the size effect
Authors: Seidl, Michael F 
Perdew, John P. 
Brajczewska, Marta 
Fiolhais, Carlos 
Issue Date: 15-May-1997
Publisher: The American Physical Society
Citation: Physical Review B. 55:19 (1997) 13288-13292
Abstract: The ionization energy of a large spherical metal cluster of radius R is I(R)=W+(+c)/R, where W is the bulk work function and c≈-0.1 is a material-dependent quantum correction to the electrostatic size effect. We present 'Koopmans' and 'displaced-profile change-in-self-consistent-field' expressions for W and c within the ordinary and stabilized-jellium models. These expressions are shown to be exact and equivalent when the exact density profile of a large neutral cluster is employed; these equivalences generalize the Budd-Vannimenus theorem. With an approximate profile obtained from a restricted variational calculation, the 'displaced-profile' expressions are the more accurate ones. This profile insensitivity is important, because it is not practical to extract c from solutions of the Kohn-Sham equations for small metal clusters
ISSN: 0163-1829
Rights: openAccess
Appears in Collections:FCTUC Física - Artigos em Revistas Internacionais

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