Metal-cluster ionization energy: A profile-insensitive exact expression for the size effect

Detalhes bibliográficos
Autor(a) principal: Seidl, Michael F
Data de Publicação: 1997
Outros Autores: Perdew, John P., Brajczewska, Marta, Fiolhais, Carlos
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
DOI: 10.1103/PhysRevB.55.13288
Texto Completo: http://hdl.handle.net/10316/12352
https://doi.org/10.1103/PhysRevB.55.13288
Resumo: 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
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spelling Metal-cluster ionization energy: A profile-insensitive exact expression for the size effectThe 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 clustersThe American Physical Society1997-05-15info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/12352http://hdl.handle.net/10316/12352https://doi.org/10.1103/PhysRevB.55.13288engPhysical Review B. 55:19 (1997) 13288-132920163-1829Seidl, Michael FPerdew, John P.Brajczewska, MartaFiolhais, Carlosinfo:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2020-11-06T17:00:06Zoai:estudogeral.uc.pt:10316/12352Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T20:59:53.391893Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Metal-cluster ionization energy: A profile-insensitive exact expression for the size effect
title Metal-cluster ionization energy: A profile-insensitive exact expression for the size effect
spellingShingle Metal-cluster ionization energy: A profile-insensitive exact expression for the size effect
Metal-cluster ionization energy: A profile-insensitive exact expression for the size effect
Seidl, Michael F
Seidl, Michael F
title_short Metal-cluster ionization energy: A profile-insensitive exact expression for the size effect
title_full Metal-cluster ionization energy: A profile-insensitive exact expression for the size effect
title_fullStr Metal-cluster ionization energy: A profile-insensitive exact expression for the size effect
Metal-cluster ionization energy: A profile-insensitive exact expression for the size effect
title_full_unstemmed Metal-cluster ionization energy: A profile-insensitive exact expression for the size effect
Metal-cluster ionization energy: A profile-insensitive exact expression for the size effect
title_sort Metal-cluster ionization energy: A profile-insensitive exact expression for the size effect
author Seidl, Michael F
author_facet Seidl, Michael F
Seidl, Michael F
Perdew, John P.
Brajczewska, Marta
Fiolhais, Carlos
Perdew, John P.
Brajczewska, Marta
Fiolhais, Carlos
author_role author
author2 Perdew, John P.
Brajczewska, Marta
Fiolhais, Carlos
author2_role author
author
author
dc.contributor.author.fl_str_mv Seidl, Michael F
Perdew, John P.
Brajczewska, Marta
Fiolhais, Carlos
description 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
publishDate 1997
dc.date.none.fl_str_mv 1997-05-15
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10316/12352
http://hdl.handle.net/10316/12352
https://doi.org/10.1103/PhysRevB.55.13288
url http://hdl.handle.net/10316/12352
https://doi.org/10.1103/PhysRevB.55.13288
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Physical Review B. 55:19 (1997) 13288-13292
0163-1829
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv The American Physical Society
publisher.none.fl_str_mv The American Physical Society
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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dc.identifier.doi.none.fl_str_mv 10.1103/PhysRevB.55.13288

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