Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/12365
DC FieldValueLanguage
dc.contributor.authorSeidl, Michael F-
dc.contributor.authorPerdew, John P.-
dc.contributor.authorBrajczewska, Marta-
dc.contributor.authorFiolhais, Carlos-
dc.date.accessioned2010-01-29T15:22:51Z-
dc.date.available2010-01-29T15:22:51Z-
dc.date.issued1998-05-15-
dc.identifier.citationJournal of Chemical Physics. 108:19 (1998) 8182-8189en_US
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/10316/12365-
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.language.isoengen_US
dc.publisherAmerican Institute of Physicsen_US
dc.rightsopenAccessen_US
dc.titleIonization energy and electron affinity of a metal cluster in the stabilized jellium model: Size effect and charging limiten_US
dc.typearticleen_US
uc.controloAutoridadeSim-
item.fulltextCom Texto completo-
item.languageiso639-1en-
item.grantfulltextopen-
crisitem.author.deptFaculdade de Farmácia, Universidade de Coimbra-
crisitem.author.deptFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.parentdeptUniversidade de Coimbra-
crisitem.author.researchunitCNC.IBILI-
crisitem.author.researchunitCenter for Physics, University of Coimbra-
crisitem.author.orcid0000-0003-4237-824X-
crisitem.author.orcid0000-0002-1527-0738-
Appears in Collections:FCTUC Física - Artigos em Revistas Internacionais
Files in This Item:
File Description SizeFormat
Ionization energy and electron affinity.pdf159.34 kBAdobe PDFView/Open
Show simple item record

Page view(s) 50

340
checked on May 28, 2020

Download(s) 50

259
checked on May 28, 2020

Google ScholarTM

Check


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.