Atomic and electronic structure of cerium oxide stepped model surfaces

Autores
Branda, Maria Marta; Loschen, Christoph; Neyman, Konstantin M.; Illas, Francesc
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The atomic and electronic structure of ceria surfaces exhibiting step edges have been studied by means of periodic density functional(LDA+U and GGA+U) calculations. A variety of stoichiometric and nonstoichiometric models of increasing complexity have been designed. The electronic structure has been explored using the topological Bader analysis, the calculated magnetic moments and the ELF (electron localization function) maps. It is concluded that Ce 3+ atoms may exist even in stoichiometric extended ceria samples and that the presence of oxygen vacancies in stepped surfaces also induces the presence of Ce3+ atoms although in both cases, the reduced atoms tend to occupy the sites with smallest possible coordination number. © 2008 American Chemical Society.
Fil: Branda, Maria Marta. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Loschen, Christoph. Universidad de Barcelona; España
Fil: Neyman, Konstantin M.. Universidad de Barcelona; España
Fil: Illas, Francesc. Universidad de Barcelona; España
Materia
DFT+U
Ceria
steps
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/71287
Acceder
id CONICETDig_6a2901dc4901bed13ea0c3c3e2edefe8
oai_identifier_str oai:ri.conicet.gov.ar:11336/71287
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Atomic and electronic structure of cerium oxide stepped model surfacesBranda, Maria MartaLoschen, ChristophNeyman, Konstantin M.Illas, FrancescDFT+UCeriastepshttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The atomic and electronic structure of ceria surfaces exhibiting step edges have been studied by means of periodic density functional(LDA+U and GGA+U) calculations. A variety of stoichiometric and nonstoichiometric models of increasing complexity have been designed. The electronic structure has been explored using the topological Bader analysis, the calculated magnetic moments and the ELF (electron localization function) maps. It is concluded that Ce 3+ atoms may exist even in stoichiometric extended ceria samples and that the presence of oxygen vacancies in stepped surfaces also induces the presence of Ce3+ atoms although in both cases, the reduced atoms tend to occupy the sites with smallest possible coordination number. © 2008 American Chemical Society.Fil: Branda, Maria Marta. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Loschen, Christoph. Universidad de Barcelona; EspañaFil: Neyman, Konstantin M.. Universidad de Barcelona; EspañaFil: Illas, Francesc. Universidad de Barcelona; EspañaAmerican Chemical Society2008-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/71287Branda, Maria Marta; Loschen, Christoph; Neyman, Konstantin M.; Illas, Francesc; Atomic and electronic structure of cerium oxide stepped model surfaces; American Chemical Society; Journal of Physical Chemistry C; 112; 45; 11-2008; 17643-176511932-7447CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp806066ginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/jp806066ginfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:47:45Zoai:ri.conicet.gov.ar:11336/71287instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 09:47:45.627CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Atomic and electronic structure of cerium oxide stepped model surfaces
title Atomic and electronic structure of cerium oxide stepped model surfaces
spellingShingle Atomic and electronic structure of cerium oxide stepped model surfaces
Branda, Maria Marta
DFT+U
Ceria
steps
title_short Atomic and electronic structure of cerium oxide stepped model surfaces
title_full Atomic and electronic structure of cerium oxide stepped model surfaces
title_fullStr Atomic and electronic structure of cerium oxide stepped model surfaces
title_full_unstemmed Atomic and electronic structure of cerium oxide stepped model surfaces
title_sort Atomic and electronic structure of cerium oxide stepped model surfaces
dc.creator.none.fl_str_mv Branda, Maria Marta
Loschen, Christoph
Neyman, Konstantin M.
Illas, Francesc
author Branda, Maria Marta
author_facet Branda, Maria Marta
Loschen, Christoph
Neyman, Konstantin M.
Illas, Francesc
author_role author
author2 Loschen, Christoph
Neyman, Konstantin M.
Illas, Francesc
author2_role author
author
author
dc.subject.none.fl_str_mv DFT+U
Ceria
steps
topic DFT+U
Ceria
steps
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.4
https://purl.org/becyt/ford/2
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The atomic and electronic structure of ceria surfaces exhibiting step edges have been studied by means of periodic density functional(LDA+U and GGA+U) calculations. A variety of stoichiometric and nonstoichiometric models of increasing complexity have been designed. The electronic structure has been explored using the topological Bader analysis, the calculated magnetic moments and the ELF (electron localization function) maps. It is concluded that Ce 3+ atoms may exist even in stoichiometric extended ceria samples and that the presence of oxygen vacancies in stepped surfaces also induces the presence of Ce3+ atoms although in both cases, the reduced atoms tend to occupy the sites with smallest possible coordination number. © 2008 American Chemical Society.
Fil: Branda, Maria Marta. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Loschen, Christoph. Universidad de Barcelona; España
Fil: Neyman, Konstantin M.. Universidad de Barcelona; España
Fil: Illas, Francesc. Universidad de Barcelona; España
description The atomic and electronic structure of ceria surfaces exhibiting step edges have been studied by means of periodic density functional(LDA+U and GGA+U) calculations. A variety of stoichiometric and nonstoichiometric models of increasing complexity have been designed. The electronic structure has been explored using the topological Bader analysis, the calculated magnetic moments and the ELF (electron localization function) maps. It is concluded that Ce 3+ atoms may exist even in stoichiometric extended ceria samples and that the presence of oxygen vacancies in stepped surfaces also induces the presence of Ce3+ atoms although in both cases, the reduced atoms tend to occupy the sites with smallest possible coordination number. © 2008 American Chemical Society.
publishDate 2008
dc.date.none.fl_str_mv 2008-11
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/71287
Branda, Maria Marta; Loschen, Christoph; Neyman, Konstantin M.; Illas, Francesc; Atomic and electronic structure of cerium oxide stepped model surfaces; American Chemical Society; Journal of Physical Chemistry C; 112; 45; 11-2008; 17643-17651
1932-7447
CONICET Digital
CONICET
url http://hdl.handle.net/11336/71287
identifier_str_mv Branda, Maria Marta; Loschen, Christoph; Neyman, Konstantin M.; Illas, Francesc; Atomic and electronic structure of cerium oxide stepped model surfaces; American Chemical Society; Journal of Physical Chemistry C; 112; 45; 11-2008; 17643-17651
1932-7447
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/jp806066g
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/jp806066g
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1842268879608348672
score 13.13397

Publicaciones similares