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https://hdl.handle.net/10316/12365
Título: | Ionization energy and electron affinity of a metal cluster in the stabilized jellium model: Size effect and charging limit | Autor: | Seidl, Michael F Perdew, John P. Brajczewska, Marta Fiolhais, Carlos |
Data: | 15-Mai-1998 | Editora: | American Institute of Physics | Citação: | Journal of Chemical Physics. 108:19 (1998) 8182-8189 | Resumo: | 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: | https://hdl.handle.net/10316/12365 | ISSN: | 0021-9606 | Direitos: | openAccess |
Aparece nas coleções: | FCTUC Física - Artigos em Revistas Internacionais |
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Ionization energy and electron affinity.pdf | 159.34 kB | Adobe PDF | Ver/Abrir |
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