Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/12365
Title: Ionization energy and electron affinity of a metal cluster in the stabilized jellium model: Size effect and charging limit
Authors: Seidl, Michael F 
Perdew, John P. 
Brajczewska, Marta 
Fiolhais, Carlos 
Issue Date: 15-May-1998
Publisher: American Institute of Physics
Citation: Journal of Chemical Physics. 108:19 (1998) 8182-8189
Abstract: We report the first reliable theoretical calculation of the quantum size correction c which yields the asymptotic ionization energy I(R) = W + ((1/2) + c)/R + O(R–2) of a simple-metal cluster of radius R. Restricted-variational electronic density profiles are used to evaluate two sets of expressions for the bulk work function W and quantum size correction c: the Koopmans expressions, and the more accurate and profile-insensitive Delta SCF expressions. We find c [approximate] –0.08 for stabilized (as for ordinary) jellium, and thus for real simple metals. We present parameters from which the density profiles may be reconstructed for a wide range of cluster sizes, including the planar surface. We also discuss how many excess electrons can be bound by a neutral cluster of given size. Within a continuum picture, the criterion for total-energy stability of a negatively charged cluster is less stringent than that for existence of a self-consistent solution
URI: http://hdl.handle.net/10316/12365
ISSN: 0021-9606
Rights: openAccess
Appears in Collections:FCTUC Física - Artigos em Revistas Internacionais

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