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dc.contributor.authorSeidl, Michael F-
dc.contributor.authorPerdew, John P.-
dc.contributor.authorBrajczewska, Marta-
dc.contributor.authorFiolhais, Carlos-
dc.identifier.citationJournal of Chemical Physics. 108:19 (1998) 8182-8189en_US
dc.description.abstractWe 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 solutionen_US
dc.publisherAmerican Institute of Physicsen_US
dc.titleIonization energy and electron affinity of a metal cluster in the stabilized jellium model: Size effect and charging limiten_US
item.fulltextCom Texto completo-
item.languageiso639-1en- of Pharmacy- of Sciences and Technology- of Coimbra- - Center for Neuroscience and Cell Biology- – Center for Physics of the University of Coimbra-
Appears in Collections:FCTUC Física - Artigos em Revistas Internacionais
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