Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples

Detalhes bibliográficos
Autor(a) principal: Prates Ramalho, Joao P.
Data de Publicação: 2013
Outros Autores: Gomes, Jose R. B., Illas, Francesc
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10773/19916
Resumo: This article reviews the different density functional theory (DFT) methods available in the literature for dealing with dispersion interactions and recent applications of DFT approaches including van der Waals corrections in the study of the interaction of atoms and molecules with several different surfaces. Focus is given to the interaction of atoms and molecules with metal, metal oxide and graphite surfaces or more complex systems. It will be shown that DFT approaches including van der Waals corrections present significant advances over standard exchange-correlation functionals for treating systems dominated by weak interactions.
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spelling Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examplesGENERALIZED GRADIENT APPROXIMATIONRUTILE TIO2(110) SURFACESELF-INTERACTION ERRORDFT CALCULATIONSMETAL-SURFACESCUBTC MOFXE ATOMSADSORPTIONEXCHANGEGRAPHENEThis article reviews the different density functional theory (DFT) methods available in the literature for dealing with dispersion interactions and recent applications of DFT approaches including van der Waals corrections in the study of the interaction of atoms and molecules with several different surfaces. Focus is given to the interaction of atoms and molecules with metal, metal oxide and graphite surfaces or more complex systems. It will be shown that DFT approaches including van der Waals corrections present significant advances over standard exchange-correlation functionals for treating systems dominated by weak interactions.ROYAL SOC CHEMISTRY2017-12-07T19:29:16Z2013-01-01T00:00:00Z2013info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10773/19916eng2046-206910.1039/c3ra40713fPrates Ramalho, Joao P.Gomes, Jose R. B.Illas, Francescinfo: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:RCAAP2024-02-22T11:38:51Zoai:ria.ua.pt:10773/19916Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T02:54:38.476405Repositório 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 Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples
title Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples
spellingShingle Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples
Prates Ramalho, Joao P.
GENERALIZED GRADIENT APPROXIMATION
RUTILE TIO2(110) SURFACE
SELF-INTERACTION ERROR
DFT CALCULATIONS
METAL-SURFACES
CUBTC MOF
XE ATOMS
ADSORPTION
EXCHANGE
GRAPHENE
title_short Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples
title_full Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples
title_fullStr Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples
title_full_unstemmed Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples
title_sort Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples
author Prates Ramalho, Joao P.
author_facet Prates Ramalho, Joao P.
Gomes, Jose R. B.
Illas, Francesc
author_role author
author2 Gomes, Jose R. B.
Illas, Francesc
author2_role author
author
dc.contributor.author.fl_str_mv Prates Ramalho, Joao P.
Gomes, Jose R. B.
Illas, Francesc
dc.subject.por.fl_str_mv GENERALIZED GRADIENT APPROXIMATION
RUTILE TIO2(110) SURFACE
SELF-INTERACTION ERROR
DFT CALCULATIONS
METAL-SURFACES
CUBTC MOF
XE ATOMS
ADSORPTION
EXCHANGE
GRAPHENE
topic GENERALIZED GRADIENT APPROXIMATION
RUTILE TIO2(110) SURFACE
SELF-INTERACTION ERROR
DFT CALCULATIONS
METAL-SURFACES
CUBTC MOF
XE ATOMS
ADSORPTION
EXCHANGE
GRAPHENE
description This article reviews the different density functional theory (DFT) methods available in the literature for dealing with dispersion interactions and recent applications of DFT approaches including van der Waals corrections in the study of the interaction of atoms and molecules with several different surfaces. Focus is given to the interaction of atoms and molecules with metal, metal oxide and graphite surfaces or more complex systems. It will be shown that DFT approaches including van der Waals corrections present significant advances over standard exchange-correlation functionals for treating systems dominated by weak interactions.
publishDate 2013
dc.date.none.fl_str_mv 2013-01-01T00:00:00Z
2013
2017-12-07T19:29:16Z
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/10773/19916
url http://hdl.handle.net/10773/19916
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 2046-2069
10.1039/c3ra40713f
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv ROYAL SOC CHEMISTRY
publisher.none.fl_str_mv ROYAL SOC CHEMISTRY
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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