Growth of carbon structured over Pd, Pt and Ni: a comparative DFT study

Autores
Quiroga, Matías Abel Oscar; Cabeza, Gabriela Fernanda
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
To elucidate the graphene-like structures mechanisms growth over the M(1 1 1) surface (M = Pd, Pt and Ni) we performed ab initio calculus in the frame of density functional theory with the exchange-correlation functional treated according to the Generalized Gradient Approximation (GGA). In order to avoid the problem that representthe complex interaction between the well formed graphene layer and the metallic surface, we recreate the carbon rings formation initial steps, by adding one by one carbon atoms over M(1 1 1) surface. With this strategy, the chemical bonding is always present until the graphene layer is wellformed, in which case the GGAneglects van derWaals dispersive forces.We investigate the electronic properties by studying the band structure and the density of states.
Fil: Quiroga, Matías Abel Oscar. 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: Cabeza, Gabriela Fernanda. 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
Graphene
Dft
Pd
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/26375
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Growth of carbon structured over Pd, Pt and Ni: a comparative DFT studyQuiroga, Matías Abel OscarCabeza, Gabriela FernandaGrapheneDftPdhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1To elucidate the graphene-like structures mechanisms growth over the M(1 1 1) surface (M = Pd, Pt and Ni) we performed ab initio calculus in the frame of density functional theory with the exchange-correlation functional treated according to the Generalized Gradient Approximation (GGA). In order to avoid the problem that representthe complex interaction between the well formed graphene layer and the metallic surface, we recreate the carbon rings formation initial steps, by adding one by one carbon atoms over M(1 1 1) surface. With this strategy, the chemical bonding is always present until the graphene layer is wellformed, in which case the GGAneglects van derWaals dispersive forces.We investigate the electronic properties by studying the band structure and the density of states.Fil: Quiroga, Matías Abel Oscar. 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: Cabeza, Gabriela Fernanda. 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; ArgentinaElsevier Science2012-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/26375Quiroga, Matías Abel Oscar; Cabeza, Gabriela Fernanda; Growth of carbon structured over Pd, Pt and Ni: a comparative DFT study ; Elsevier Science; Applied Surface Science; 268; 11-2012; 11-150169-4332enginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2012.11.081info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0169433212020399info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:59:54Zoai:ri.conicet.gov.ar:11336/26375instacron: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 09:59:54.553CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Growth of carbon structured over Pd, Pt and Ni: a comparative DFT study
title Growth of carbon structured over Pd, Pt and Ni: a comparative DFT study
spellingShingle Growth of carbon structured over Pd, Pt and Ni: a comparative DFT study
Quiroga, Matías Abel Oscar
Graphene
Dft
Pd
title_short Growth of carbon structured over Pd, Pt and Ni: a comparative DFT study
title_full Growth of carbon structured over Pd, Pt and Ni: a comparative DFT study
title_fullStr Growth of carbon structured over Pd, Pt and Ni: a comparative DFT study
title_full_unstemmed Growth of carbon structured over Pd, Pt and Ni: a comparative DFT study
title_sort Growth of carbon structured over Pd, Pt and Ni: a comparative DFT study
dc.creator.none.fl_str_mv Quiroga, Matías Abel Oscar
Cabeza, Gabriela Fernanda
author Quiroga, Matías Abel Oscar
author_facet Quiroga, Matías Abel Oscar
Cabeza, Gabriela Fernanda
author_role author
author2 Cabeza, Gabriela Fernanda
author2_role author
dc.subject.none.fl_str_mv Graphene
Dft
Pd
topic Graphene
Dft
Pd
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv To elucidate the graphene-like structures mechanisms growth over the M(1 1 1) surface (M = Pd, Pt and Ni) we performed ab initio calculus in the frame of density functional theory with the exchange-correlation functional treated according to the Generalized Gradient Approximation (GGA). In order to avoid the problem that representthe complex interaction between the well formed graphene layer and the metallic surface, we recreate the carbon rings formation initial steps, by adding one by one carbon atoms over M(1 1 1) surface. With this strategy, the chemical bonding is always present until the graphene layer is wellformed, in which case the GGAneglects van derWaals dispersive forces.We investigate the electronic properties by studying the band structure and the density of states.
Fil: Quiroga, Matías Abel Oscar. 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: Cabeza, Gabriela Fernanda. 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 To elucidate the graphene-like structures mechanisms growth over the M(1 1 1) surface (M = Pd, Pt and Ni) we performed ab initio calculus in the frame of density functional theory with the exchange-correlation functional treated according to the Generalized Gradient Approximation (GGA). In order to avoid the problem that representthe complex interaction between the well formed graphene layer and the metallic surface, we recreate the carbon rings formation initial steps, by adding one by one carbon atoms over M(1 1 1) surface. With this strategy, the chemical bonding is always present until the graphene layer is wellformed, in which case the GGAneglects van derWaals dispersive forces.We investigate the electronic properties by studying the band structure and the density of states.
publishDate 2012
dc.date.none.fl_str_mv 2012-11
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/11336/26375
Quiroga, Matías Abel Oscar; Cabeza, Gabriela Fernanda; Growth of carbon structured over Pd, Pt and Ni: a comparative DFT study ; Elsevier Science; Applied Surface Science; 268; 11-2012; 11-15
0169-4332
url http://hdl.handle.net/11336/26375
identifier_str_mv Quiroga, Matías Abel Oscar; Cabeza, Gabriela Fernanda; Growth of carbon structured over Pd, Pt and Ni: a comparative DFT study ; Elsevier Science; Applied Surface Science; 268; 11-2012; 11-15
0169-4332
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2012.11.081
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0169433212020399
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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 13.13397

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