Adhesion and bonding of Pt/Ni and Pt/Co overlayers: density functional calculations

Autores
Cabeza, Gabriela Fernanda; Castellani, Norberto Jorge; Légaré, Pierre
Año de publicación
2006
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The electronic and energetic properties of bimetallic surfaces Pt/Ni(111) and Pt/Co(111) are examined using the FP-LAPW (Full-Potential Linearized Augmented Plane Wave) method by means of spin-polarized and non-polarized calculations. We present both the results of the shifts in the d-band centers when one metal (Pt) is pseudomorfically deposited on another with smaller lattice constant (Ni, Co) and those corresponding to the surface and adhesion energies. The surface is modeled by a seven layer slab separated in z direction by a vacuum region of six substrate layers. The results obtained for pure Ni, Co and Pt surfaces are presented in order to compare with experimental and theoretical data reported in the literature © 2005 Elsevier Ltd. All rights reserved.
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
Fil: Castellani, Norberto Jorge. 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: Légaré, Pierre. LMSPC. Groupe Surfaces et Modélisation; Francia
Materia
A. Surfaces
C. Ab Initio Calculations
D. Electronic Structure
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:11336/72145
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Adhesion and bonding of Pt/Ni and Pt/Co overlayers: density functional calculationsCabeza, Gabriela FernandaCastellani, Norberto JorgeLégaré, PierreA. SurfacesC. Ab Initio CalculationsD. Electronic Structurehttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The electronic and energetic properties of bimetallic surfaces Pt/Ni(111) and Pt/Co(111) are examined using the FP-LAPW (Full-Potential Linearized Augmented Plane Wave) method by means of spin-polarized and non-polarized calculations. We present both the results of the shifts in the d-band centers when one metal (Pt) is pseudomorfically deposited on another with smaller lattice constant (Ni, Co) and those corresponding to the surface and adhesion energies. The surface is modeled by a seven layer slab separated in z direction by a vacuum region of six substrate layers. The results obtained for pure Ni, Co and Pt surfaces are presented in order to compare with experimental and theoretical data reported in the literature © 2005 Elsevier Ltd. All rights reserved.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; ArgentinaFil: Castellani, Norberto Jorge. 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: Légaré, Pierre. LMSPC. Groupe Surfaces et Modélisation; FranciaPergamon-Elsevier Science Ltd2006-04info: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/11336/72145Cabeza, Gabriela Fernanda; Castellani, Norberto Jorge; Légaré, Pierre; Adhesion and bonding of Pt/Ni and Pt/Co overlayers: density functional calculations; Pergamon-Elsevier Science Ltd; Journal of Physics and Chemistry of Solids; 67; 4; 4-2006; 690-6970022-3697CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022369705005822info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jpcs.2005.10.178info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:05:05Zoai:ri.conicet.gov.ar:11336/72145instacron: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 10:05:05.693CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Adhesion and bonding of Pt/Ni and Pt/Co overlayers: density functional calculations
title Adhesion and bonding of Pt/Ni and Pt/Co overlayers: density functional calculations
spellingShingle Adhesion and bonding of Pt/Ni and Pt/Co overlayers: density functional calculations
Cabeza, Gabriela Fernanda
A. Surfaces
C. Ab Initio Calculations
D. Electronic Structure
title_short Adhesion and bonding of Pt/Ni and Pt/Co overlayers: density functional calculations
title_full Adhesion and bonding of Pt/Ni and Pt/Co overlayers: density functional calculations
title_fullStr Adhesion and bonding of Pt/Ni and Pt/Co overlayers: density functional calculations
title_full_unstemmed Adhesion and bonding of Pt/Ni and Pt/Co overlayers: density functional calculations
title_sort Adhesion and bonding of Pt/Ni and Pt/Co overlayers: density functional calculations
dc.creator.none.fl_str_mv Cabeza, Gabriela Fernanda
Castellani, Norberto Jorge
Légaré, Pierre
author Cabeza, Gabriela Fernanda
author_facet Cabeza, Gabriela Fernanda
Castellani, Norberto Jorge
Légaré, Pierre
author_role author
author2 Castellani, Norberto Jorge
Légaré, Pierre
author2_role author
author
dc.subject.none.fl_str_mv A. Surfaces
C. Ab Initio Calculations
D. Electronic Structure
topic A. Surfaces
C. Ab Initio Calculations
D. Electronic Structure
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The electronic and energetic properties of bimetallic surfaces Pt/Ni(111) and Pt/Co(111) are examined using the FP-LAPW (Full-Potential Linearized Augmented Plane Wave) method by means of spin-polarized and non-polarized calculations. We present both the results of the shifts in the d-band centers when one metal (Pt) is pseudomorfically deposited on another with smaller lattice constant (Ni, Co) and those corresponding to the surface and adhesion energies. The surface is modeled by a seven layer slab separated in z direction by a vacuum region of six substrate layers. The results obtained for pure Ni, Co and Pt surfaces are presented in order to compare with experimental and theoretical data reported in the literature © 2005 Elsevier Ltd. All rights reserved.
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
Fil: Castellani, Norberto Jorge. 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: Légaré, Pierre. LMSPC. Groupe Surfaces et Modélisation; Francia
description The electronic and energetic properties of bimetallic surfaces Pt/Ni(111) and Pt/Co(111) are examined using the FP-LAPW (Full-Potential Linearized Augmented Plane Wave) method by means of spin-polarized and non-polarized calculations. We present both the results of the shifts in the d-band centers when one metal (Pt) is pseudomorfically deposited on another with smaller lattice constant (Ni, Co) and those corresponding to the surface and adhesion energies. The surface is modeled by a seven layer slab separated in z direction by a vacuum region of six substrate layers. The results obtained for pure Ni, Co and Pt surfaces are presented in order to compare with experimental and theoretical data reported in the literature © 2005 Elsevier Ltd. All rights reserved.
publishDate 2006
dc.date.none.fl_str_mv 2006-04
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/11336/72145
Cabeza, Gabriela Fernanda; Castellani, Norberto Jorge; Légaré, Pierre; Adhesion and bonding of Pt/Ni and Pt/Co overlayers: density functional calculations; Pergamon-Elsevier Science Ltd; Journal of Physics and Chemistry of Solids; 67; 4; 4-2006; 690-697
0022-3697
CONICET Digital
CONICET
url http://hdl.handle.net/11336/72145
identifier_str_mv Cabeza, Gabriela Fernanda; Castellani, Norberto Jorge; Légaré, Pierre; Adhesion and bonding of Pt/Ni and Pt/Co overlayers: density functional calculations; Pergamon-Elsevier Science Ltd; Journal of Physics and Chemistry of Solids; 67; 4; 4-2006; 690-697
0022-3697
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022369705005822
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jpcs.2005.10.178
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
application/pdf
dc.publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
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 12.885934

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