Study of the adsorption, electronic structure and bonding of C2H4 on the FeNi(1 1 1) surface

Autores
Simonetti, Sandra Isabel; Brizuela, Graciela Petra; Juan, Alfredo
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The adsorption of C2H4 on the FeNi(1 1 1) alloy surface has been studied by ASED-MO tight binding calculations. The C2H4 molecule presents its most stable geometry with the C{double bond, long}C bond axis parallel to the surface along the [1, -1, 0] direction, bonded on top Fe atom and bonded along a Fe-Fe bridge site. As a consequence, the strength of the local Fe-Fe bond decreases between 37 and 62% of its original bulk value. This bond weakening is mainly due to the new C-Fe interactions however no Fe3C carbide formation is evidenced on surface. The Fe-Ni and Ni-Ni superficial bonds are only slightly modified.
Fil: Simonetti, Sandra Isabel. 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. Universidad Tecnológica Nacional; Argentina
Fil: Brizuela, Graciela Petra. 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: Juan, Alfredo. 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
Alloy
Carburization
Iron
Modelling Studies
Nickel
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:11336/68836
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Study of the adsorption, electronic structure and bonding of C2H4 on the FeNi(1 1 1) surfaceSimonetti, Sandra IsabelBrizuela, Graciela PetraJuan, AlfredoAlloyCarburizationIronModelling StudiesNickelhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The adsorption of C2H4 on the FeNi(1 1 1) alloy surface has been studied by ASED-MO tight binding calculations. The C2H4 molecule presents its most stable geometry with the C{double bond, long}C bond axis parallel to the surface along the [1, -1, 0] direction, bonded on top Fe atom and bonded along a Fe-Fe bridge site. As a consequence, the strength of the local Fe-Fe bond decreases between 37 and 62% of its original bulk value. This bond weakening is mainly due to the new C-Fe interactions however no Fe3C carbide formation is evidenced on surface. The Fe-Ni and Ni-Ni superficial bonds are only slightly modified.Fil: Simonetti, Sandra Isabel. 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. Universidad Tecnológica Nacional; ArgentinaFil: Brizuela, Graciela Petra. 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: Juan, Alfredo. 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 Science2010-08-21info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/68836Simonetti, Sandra Isabel; Brizuela, Graciela Petra; Juan, Alfredo; Study of the adsorption, electronic structure and bonding of C2H4 on the FeNi(1 1 1) surface; Elsevier Science; Applied Surface Science; 256; 21; 21-8-2010; 6459-64650169-4332CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0169433210005477info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2010.04.035info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:57:26Zoai:ri.conicet.gov.ar:11336/68836instacron: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 09:57:27.171CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Study of the adsorption, electronic structure and bonding of C2H4 on the FeNi(1 1 1) surface
title Study of the adsorption, electronic structure and bonding of C2H4 on the FeNi(1 1 1) surface
spellingShingle Study of the adsorption, electronic structure and bonding of C2H4 on the FeNi(1 1 1) surface
Simonetti, Sandra Isabel
Alloy
Carburization
Iron
Modelling Studies
Nickel
title_short Study of the adsorption, electronic structure and bonding of C2H4 on the FeNi(1 1 1) surface
title_full Study of the adsorption, electronic structure and bonding of C2H4 on the FeNi(1 1 1) surface
title_fullStr Study of the adsorption, electronic structure and bonding of C2H4 on the FeNi(1 1 1) surface
title_full_unstemmed Study of the adsorption, electronic structure and bonding of C2H4 on the FeNi(1 1 1) surface
title_sort Study of the adsorption, electronic structure and bonding of C2H4 on the FeNi(1 1 1) surface
dc.creator.none.fl_str_mv Simonetti, Sandra Isabel
Brizuela, Graciela Petra
Juan, Alfredo
author Simonetti, Sandra Isabel
author_facet Simonetti, Sandra Isabel
Brizuela, Graciela Petra
Juan, Alfredo
author_role author
author2 Brizuela, Graciela Petra
Juan, Alfredo
author2_role author
author
dc.subject.none.fl_str_mv Alloy
Carburization
Iron
Modelling Studies
Nickel
topic Alloy
Carburization
Iron
Modelling Studies
Nickel
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The adsorption of C2H4 on the FeNi(1 1 1) alloy surface has been studied by ASED-MO tight binding calculations. The C2H4 molecule presents its most stable geometry with the C{double bond, long}C bond axis parallel to the surface along the [1, -1, 0] direction, bonded on top Fe atom and bonded along a Fe-Fe bridge site. As a consequence, the strength of the local Fe-Fe bond decreases between 37 and 62% of its original bulk value. This bond weakening is mainly due to the new C-Fe interactions however no Fe3C carbide formation is evidenced on surface. The Fe-Ni and Ni-Ni superficial bonds are only slightly modified.
Fil: Simonetti, Sandra Isabel. 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. Universidad Tecnológica Nacional; Argentina
Fil: Brizuela, Graciela Petra. 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: Juan, Alfredo. 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 The adsorption of C2H4 on the FeNi(1 1 1) alloy surface has been studied by ASED-MO tight binding calculations. The C2H4 molecule presents its most stable geometry with the C{double bond, long}C bond axis parallel to the surface along the [1, -1, 0] direction, bonded on top Fe atom and bonded along a Fe-Fe bridge site. As a consequence, the strength of the local Fe-Fe bond decreases between 37 and 62% of its original bulk value. This bond weakening is mainly due to the new C-Fe interactions however no Fe3C carbide formation is evidenced on surface. The Fe-Ni and Ni-Ni superficial bonds are only slightly modified.
publishDate 2010
dc.date.none.fl_str_mv 2010-08-21
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/11336/68836
Simonetti, Sandra Isabel; Brizuela, Graciela Petra; Juan, Alfredo; Study of the adsorption, electronic structure and bonding of C2H4 on the FeNi(1 1 1) surface; Elsevier Science; Applied Surface Science; 256; 21; 21-8-2010; 6459-6465
0169-4332
CONICET Digital
CONICET
url http://hdl.handle.net/11336/68836
identifier_str_mv Simonetti, Sandra Isabel; Brizuela, Graciela Petra; Juan, Alfredo; Study of the adsorption, electronic structure and bonding of C2H4 on the FeNi(1 1 1) surface; Elsevier Science; Applied Surface Science; 256; 21; 21-8-2010; 6459-6465
0169-4332
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/S0169433210005477
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2010.04.035
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
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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