O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modelling
- Autores
- Volker, Edgar; Williams, Federico José; Calvo, Ernesto Julio; Jacob, Timo; Schiffrin, David J.
- Año de publicación
- 2012
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- Surface segregation effects on polycrystalline Au-Cu alloys (Au 0.80Cu 0.20, Au 0.85Cu 0.15 and Au 0.90Cu 0.10) were studied at room temperature by angle resolved XPS (ARXPS) and density functional theory (DFT) before and after exposure to O 2. Au surface enrichment was found as predicted from calculations showing that this process is energetically favourable, with a segregation energy for Au in a Cu matrix of -0.37 eV atom -1. Surface enrichment with Cu was observed after exposure to O 2 due to its dissociative adsorption, in agreement with DFT calculations that predicted an energy gain of -1.80 eV atom -1 for the transfer of Cu atoms to a surface containing adsorbed oxygen atoms, thus leading to an inversion in surface population.
Fil: Volker, Edgar. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
Fil: Williams, Federico José. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
Fil: Calvo, Ernesto Julio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
Fil: Jacob, Timo. Universitat Ulm; Alemania
Fil: Schiffrin, David J.. University of Liverpool; Reino Unido - Materia
-
Alloys
Au
Cu
Xps - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/70957
Ver los metadatos del registro completo
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spelling |
O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modellingVolker, EdgarWilliams, Federico JoséCalvo, Ernesto JulioJacob, TimoSchiffrin, David J.AlloysAuCuXpshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Surface segregation effects on polycrystalline Au-Cu alloys (Au 0.80Cu 0.20, Au 0.85Cu 0.15 and Au 0.90Cu 0.10) were studied at room temperature by angle resolved XPS (ARXPS) and density functional theory (DFT) before and after exposure to O 2. Au surface enrichment was found as predicted from calculations showing that this process is energetically favourable, with a segregation energy for Au in a Cu matrix of -0.37 eV atom -1. Surface enrichment with Cu was observed after exposure to O 2 due to its dissociative adsorption, in agreement with DFT calculations that predicted an energy gain of -1.80 eV atom -1 for the transfer of Cu atoms to a surface containing adsorbed oxygen atoms, thus leading to an inversion in surface population.Fil: Volker, Edgar. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; ArgentinaFil: Williams, Federico José. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; ArgentinaFil: Calvo, Ernesto Julio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; ArgentinaFil: Jacob, Timo. Universitat Ulm; AlemaniaFil: Schiffrin, David J.. University of Liverpool; Reino UnidoRoyal Society of Chemistry2012-05info: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/11336/70957Volker, Edgar; Williams, Federico José; Calvo, Ernesto Julio; Jacob, Timo; Schiffrin, David J.; O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modelling; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 14; 20; 5-2012; 7448-74551463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1039/c2cp40565binfo:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/Content/ArticleLanding/2012/CP/c2cp40565binfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:41:15Zoai:ri.conicet.gov.ar:11336/70957instacron: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:34982025-09-29 10:41:15.574CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modelling |
title |
O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modelling |
spellingShingle |
O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modelling Volker, Edgar Alloys Au Cu Xps |
title_short |
O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modelling |
title_full |
O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modelling |
title_fullStr |
O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modelling |
title_full_unstemmed |
O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modelling |
title_sort |
O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modelling |
dc.creator.none.fl_str_mv |
Volker, Edgar Williams, Federico José Calvo, Ernesto Julio Jacob, Timo Schiffrin, David J. |
author |
Volker, Edgar |
author_facet |
Volker, Edgar Williams, Federico José Calvo, Ernesto Julio Jacob, Timo Schiffrin, David J. |
author_role |
author |
author2 |
Williams, Federico José Calvo, Ernesto Julio Jacob, Timo Schiffrin, David J. |
author2_role |
author author author author |
dc.subject.none.fl_str_mv |
Alloys Au Cu Xps |
topic |
Alloys Au Cu Xps |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
dc.description.none.fl_txt_mv |
Surface segregation effects on polycrystalline Au-Cu alloys (Au 0.80Cu 0.20, Au 0.85Cu 0.15 and Au 0.90Cu 0.10) were studied at room temperature by angle resolved XPS (ARXPS) and density functional theory (DFT) before and after exposure to O 2. Au surface enrichment was found as predicted from calculations showing that this process is energetically favourable, with a segregation energy for Au in a Cu matrix of -0.37 eV atom -1. Surface enrichment with Cu was observed after exposure to O 2 due to its dissociative adsorption, in agreement with DFT calculations that predicted an energy gain of -1.80 eV atom -1 for the transfer of Cu atoms to a surface containing adsorbed oxygen atoms, thus leading to an inversion in surface population. Fil: Volker, Edgar. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina Fil: Williams, Federico José. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina Fil: Calvo, Ernesto Julio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina Fil: Jacob, Timo. Universitat Ulm; Alemania Fil: Schiffrin, David J.. University of Liverpool; Reino Unido |
description |
Surface segregation effects on polycrystalline Au-Cu alloys (Au 0.80Cu 0.20, Au 0.85Cu 0.15 and Au 0.90Cu 0.10) were studied at room temperature by angle resolved XPS (ARXPS) and density functional theory (DFT) before and after exposure to O 2. Au surface enrichment was found as predicted from calculations showing that this process is energetically favourable, with a segregation energy for Au in a Cu matrix of -0.37 eV atom -1. Surface enrichment with Cu was observed after exposure to O 2 due to its dissociative adsorption, in agreement with DFT calculations that predicted an energy gain of -1.80 eV atom -1 for the transfer of Cu atoms to a surface containing adsorbed oxygen atoms, thus leading to an inversion in surface population. |
publishDate |
2012 |
dc.date.none.fl_str_mv |
2012-05 |
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/11336/70957 Volker, Edgar; Williams, Federico José; Calvo, Ernesto Julio; Jacob, Timo; Schiffrin, David J.; O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modelling; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 14; 20; 5-2012; 7448-7455 1463-9076 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/70957 |
identifier_str_mv |
Volker, Edgar; Williams, Federico José; Calvo, Ernesto Julio; Jacob, Timo; Schiffrin, David J.; O 2 induced Cu surface segregation in Au-Cu alloys studied by angle resolved XPS and DFT modelling; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 14; 20; 5-2012; 7448-7455 1463-9076 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/c2cp40565b info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/Content/ArticleLanding/2012/CP/c2cp40565b |
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 |
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) |
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CONICET Digital (CONICET) |
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Consejo Nacional de Investigaciones Científicas y Técnicas |
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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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1844614442807984128 |
score |
13.070432 |