Tungsten oxide nanowire on copper surfaces: A DFT model

Autores
Sedivá, R.; Masek, K.; Pronsato, Maria Estela; Pistonesi, Carolina
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We studied a model of a one dimensional tungsten oxide nanowire on a reconstructed Cu(110) surface by density functional theory calculations. The effect of oxygen vacancies on the electronic structure was analyzed (DOS). The nanowire equilibrium geometric configuration corresponds to tungsten oxide strips oriented along the Cu[110] direction, in which W-W distances are similar to the bulk data, in agreement with electron diffraction experiments. Bader charge analysis shows that the electron charge of the W atoms corresponds to a tungsten atom in the 6+ oxidation state. The presence of oxygen vacancies increases the electronic charge of the tungsten atoms. Formation of the oxygen vacancies by removal of terminal oxygen atoms is energetically favorable. Calculated PDOS shows stabilization of the tungsten states to lower energies due to the presence of oxygen vacancies.
Fil: Sedivá, R.. Charles University in Prague; República Checa
Fil: Masek, K.. Charles University in Prague; República Checa
Fil: Pronsato, Maria Estela. 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: Pistonesi, Carolina. 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
Materia
Tungsten
Oxide
Nanowires
Dft
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/62286
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Tungsten oxide nanowire on copper surfaces: A DFT modelSedivá, R.Masek, K.Pronsato, Maria EstelaPistonesi, CarolinaTungstenOxideNanowiresDfthttps://purl.org/becyt/ford/2.10https://purl.org/becyt/ford/2We studied a model of a one dimensional tungsten oxide nanowire on a reconstructed Cu(110) surface by density functional theory calculations. The effect of oxygen vacancies on the electronic structure was analyzed (DOS). The nanowire equilibrium geometric configuration corresponds to tungsten oxide strips oriented along the Cu[110] direction, in which W-W distances are similar to the bulk data, in agreement with electron diffraction experiments. Bader charge analysis shows that the electron charge of the W atoms corresponds to a tungsten atom in the 6+ oxidation state. The presence of oxygen vacancies increases the electronic charge of the tungsten atoms. Formation of the oxygen vacancies by removal of terminal oxygen atoms is energetically favorable. Calculated PDOS shows stabilization of the tungsten states to lower energies due to the presence of oxygen vacancies.Fil: Sedivá, R.. Charles University in Prague; República ChecaFil: Masek, K.. Charles University in Prague; República ChecaFil: Pronsato, Maria Estela. 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: Pistonesi, Carolina. 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; ArgentinaRoyal Society of Chemistry2016-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/62286Sedivá, R.; Masek, K.; Pronsato, Maria Estela; Pistonesi, Carolina; Tungsten oxide nanowire on copper surfaces: A DFT model; Royal Society of Chemistry; RSC Advances; 6; 91; 9-2016; 88463-884682046-2069CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1039/c6ra16993ginfo:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/Content/ArticleLanding/2016/RA/C6RA16993Ginfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:43:18Zoai:ri.conicet.gov.ar:11336/62286instacron: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:34982025-10-15 15:43:18.391CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Tungsten oxide nanowire on copper surfaces: A DFT model
title Tungsten oxide nanowire on copper surfaces: A DFT model
spellingShingle Tungsten oxide nanowire on copper surfaces: A DFT model
Sedivá, R.
Tungsten
Oxide
Nanowires
Dft
title_short Tungsten oxide nanowire on copper surfaces: A DFT model
title_full Tungsten oxide nanowire on copper surfaces: A DFT model
title_fullStr Tungsten oxide nanowire on copper surfaces: A DFT model
title_full_unstemmed Tungsten oxide nanowire on copper surfaces: A DFT model
title_sort Tungsten oxide nanowire on copper surfaces: A DFT model
dc.creator.none.fl_str_mv Sedivá, R.
Masek, K.
Pronsato, Maria Estela
Pistonesi, Carolina
author Sedivá, R.
author_facet Sedivá, R.
Masek, K.
Pronsato, Maria Estela
Pistonesi, Carolina
author_role author
author2 Masek, K.
Pronsato, Maria Estela
Pistonesi, Carolina
author2_role author
author
author
dc.subject.none.fl_str_mv Tungsten
Oxide
Nanowires
Dft
topic Tungsten
Oxide
Nanowires
Dft
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.10
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv We studied a model of a one dimensional tungsten oxide nanowire on a reconstructed Cu(110) surface by density functional theory calculations. The effect of oxygen vacancies on the electronic structure was analyzed (DOS). The nanowire equilibrium geometric configuration corresponds to tungsten oxide strips oriented along the Cu[110] direction, in which W-W distances are similar to the bulk data, in agreement with electron diffraction experiments. Bader charge analysis shows that the electron charge of the W atoms corresponds to a tungsten atom in the 6+ oxidation state. The presence of oxygen vacancies increases the electronic charge of the tungsten atoms. Formation of the oxygen vacancies by removal of terminal oxygen atoms is energetically favorable. Calculated PDOS shows stabilization of the tungsten states to lower energies due to the presence of oxygen vacancies.
Fil: Sedivá, R.. Charles University in Prague; República Checa
Fil: Masek, K.. Charles University in Prague; República Checa
Fil: Pronsato, Maria Estela. 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: Pistonesi, Carolina. 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
description We studied a model of a one dimensional tungsten oxide nanowire on a reconstructed Cu(110) surface by density functional theory calculations. The effect of oxygen vacancies on the electronic structure was analyzed (DOS). The nanowire equilibrium geometric configuration corresponds to tungsten oxide strips oriented along the Cu[110] direction, in which W-W distances are similar to the bulk data, in agreement with electron diffraction experiments. Bader charge analysis shows that the electron charge of the W atoms corresponds to a tungsten atom in the 6+ oxidation state. The presence of oxygen vacancies increases the electronic charge of the tungsten atoms. Formation of the oxygen vacancies by removal of terminal oxygen atoms is energetically favorable. Calculated PDOS shows stabilization of the tungsten states to lower energies due to the presence of oxygen vacancies.
publishDate 2016
dc.date.none.fl_str_mv 2016-09
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/11336/62286
Sedivá, R.; Masek, K.; Pronsato, Maria Estela; Pistonesi, Carolina; Tungsten oxide nanowire on copper surfaces: A DFT model; Royal Society of Chemistry; RSC Advances; 6; 91; 9-2016; 88463-88468
2046-2069
CONICET Digital
CONICET
url http://hdl.handle.net/11336/62286
identifier_str_mv Sedivá, R.; Masek, K.; Pronsato, Maria Estela; Pistonesi, Carolina; Tungsten oxide nanowire on copper surfaces: A DFT model; Royal Society of Chemistry; RSC Advances; 6; 91; 9-2016; 88463-88468
2046-2069
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1039/c6ra16993g
info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/Content/ArticleLanding/2016/RA/C6RA16993G
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
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
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score 13.22299

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