c-C 5 H 5 on a Ni(1 1 1) surface: Theoretical study of the adsorption, electronic structure and bonding

Autores
German, Estefania; Simonetti, Sandra Isabel; Pronsato, Maria Estela; Juan, Alfredo; Brizuela, Graciela Petra
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In the present work the ASED-MO method is applied to study the adsorption of cyclopentadienyl anion on a Ni(1 1 1) surface. The adsorption with the centre of the aromatic ring placed above the hollow position has been identified to be energetically the most favourable. The aromatic ring remains almost flat, the H atoms are tilted 17° away from the metal surface. We modelled the metal surface by a two-dimensional slab of finite thickness, with an overlayer of c-C 5 H 5 - , one c-C 5 H 5 - per nine surface Ni atoms. The c-C 5 H 5 - molecule is attached to the surface with its five C atoms bonding mainly with three Ni atoms. The Ni{single bond}Ni bond in the underlying surface and the C{single bond}C bonds of c-C 5 H 5 - are weakened upon adsorption. We found that the band of Ni 5 d z 2 orbitals plays an important role in the bonding between c-C 5 H 5 - and the surface, as do the Ni 6s and 6p z bands.
Fil: German, Estefania. 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: 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. Facultad Regional Bahía Blanca; Argentina
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: 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
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
Materia
Chemisorption
Cyclopentadienyl
Molecular Orbitals
Ni(1 1 1)
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:11336/70857
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/70857
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling c-C 5 H 5 on a Ni(1 1 1) surface: Theoretical study of the adsorption, electronic structure and bondingGerman, EstefaniaSimonetti, Sandra IsabelPronsato, Maria EstelaJuan, AlfredoBrizuela, Graciela PetraChemisorptionCyclopentadienylMolecular OrbitalsNi(1 1 1)https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In the present work the ASED-MO method is applied to study the adsorption of cyclopentadienyl anion on a Ni(1 1 1) surface. The adsorption with the centre of the aromatic ring placed above the hollow position has been identified to be energetically the most favourable. The aromatic ring remains almost flat, the H atoms are tilted 17° away from the metal surface. We modelled the metal surface by a two-dimensional slab of finite thickness, with an overlayer of c-C 5 H 5 - , one c-C 5 H 5 - per nine surface Ni atoms. The c-C 5 H 5 - molecule is attached to the surface with its five C atoms bonding mainly with three Ni atoms. The Ni{single bond}Ni bond in the underlying surface and the C{single bond}C bonds of c-C 5 H 5 - are weakened upon adsorption. We found that the band of Ni 5 d z 2 orbitals plays an important role in the bonding between c-C 5 H 5 - and the surface, as do the Ni 6s and 6p z bands.Fil: German, Estefania. 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: 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. Facultad Regional Bahía Blanca; ArgentinaFil: 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: 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; 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; ArgentinaElsevier Science2008-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/70857German, Estefania; Simonetti, Sandra Isabel; Pronsato, Maria Estela; Juan, Alfredo; Brizuela, Graciela Petra; c-C 5 H 5 on a Ni(1 1 1) surface: Theoretical study of the adsorption, electronic structure and bonding; Elsevier Science; Applied Surface Science; 254; 18; 7-2008; 5831-58360169-4332CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2008.03.061info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S016943320800617Xinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:19:51Zoai:ri.conicet.gov.ar:11336/70857instacron: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:34982025-10-22 11:19:51.528CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv c-C 5 H 5 on a Ni(1 1 1) surface: Theoretical study of the adsorption, electronic structure and bonding
title c-C 5 H 5 on a Ni(1 1 1) surface: Theoretical study of the adsorption, electronic structure and bonding
spellingShingle c-C 5 H 5 on a Ni(1 1 1) surface: Theoretical study of the adsorption, electronic structure and bonding
German, Estefania
Chemisorption
Cyclopentadienyl
Molecular Orbitals
Ni(1 1 1)
title_short c-C 5 H 5 on a Ni(1 1 1) surface: Theoretical study of the adsorption, electronic structure and bonding
title_full c-C 5 H 5 on a Ni(1 1 1) surface: Theoretical study of the adsorption, electronic structure and bonding
title_fullStr c-C 5 H 5 on a Ni(1 1 1) surface: Theoretical study of the adsorption, electronic structure and bonding
title_full_unstemmed c-C 5 H 5 on a Ni(1 1 1) surface: Theoretical study of the adsorption, electronic structure and bonding
title_sort c-C 5 H 5 on a Ni(1 1 1) surface: Theoretical study of the adsorption, electronic structure and bonding
dc.creator.none.fl_str_mv German, Estefania
Simonetti, Sandra Isabel
Pronsato, Maria Estela
Juan, Alfredo
Brizuela, Graciela Petra
author German, Estefania
author_facet German, Estefania
Simonetti, Sandra Isabel
Pronsato, Maria Estela
Juan, Alfredo
Brizuela, Graciela Petra
author_role author
author2 Simonetti, Sandra Isabel
Pronsato, Maria Estela
Juan, Alfredo
Brizuela, Graciela Petra
author2_role author
author
author
author
dc.subject.none.fl_str_mv Chemisorption
Cyclopentadienyl
Molecular Orbitals
Ni(1 1 1)
topic Chemisorption
Cyclopentadienyl
Molecular Orbitals
Ni(1 1 1)
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In the present work the ASED-MO method is applied to study the adsorption of cyclopentadienyl anion on a Ni(1 1 1) surface. The adsorption with the centre of the aromatic ring placed above the hollow position has been identified to be energetically the most favourable. The aromatic ring remains almost flat, the H atoms are tilted 17° away from the metal surface. We modelled the metal surface by a two-dimensional slab of finite thickness, with an overlayer of c-C 5 H 5 - , one c-C 5 H 5 - per nine surface Ni atoms. The c-C 5 H 5 - molecule is attached to the surface with its five C atoms bonding mainly with three Ni atoms. The Ni{single bond}Ni bond in the underlying surface and the C{single bond}C bonds of c-C 5 H 5 - are weakened upon adsorption. We found that the band of Ni 5 d z 2 orbitals plays an important role in the bonding between c-C 5 H 5 - and the surface, as do the Ni 6s and 6p z bands.
Fil: German, Estefania. 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: 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. Facultad Regional Bahía Blanca; Argentina
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: 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
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
description In the present work the ASED-MO method is applied to study the adsorption of cyclopentadienyl anion on a Ni(1 1 1) surface. The adsorption with the centre of the aromatic ring placed above the hollow position has been identified to be energetically the most favourable. The aromatic ring remains almost flat, the H atoms are tilted 17° away from the metal surface. We modelled the metal surface by a two-dimensional slab of finite thickness, with an overlayer of c-C 5 H 5 - , one c-C 5 H 5 - per nine surface Ni atoms. The c-C 5 H 5 - molecule is attached to the surface with its five C atoms bonding mainly with three Ni atoms. The Ni{single bond}Ni bond in the underlying surface and the C{single bond}C bonds of c-C 5 H 5 - are weakened upon adsorption. We found that the band of Ni 5 d z 2 orbitals plays an important role in the bonding between c-C 5 H 5 - and the surface, as do the Ni 6s and 6p z bands.
publishDate 2008
dc.date.none.fl_str_mv 2008-07
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/11336/70857
German, Estefania; Simonetti, Sandra Isabel; Pronsato, Maria Estela; Juan, Alfredo; Brizuela, Graciela Petra; c-C 5 H 5 on a Ni(1 1 1) surface: Theoretical study of the adsorption, electronic structure and bonding; Elsevier Science; Applied Surface Science; 254; 18; 7-2008; 5831-5836
0169-4332
CONICET Digital
CONICET
url http://hdl.handle.net/11336/70857
identifier_str_mv German, Estefania; Simonetti, Sandra Isabel; Pronsato, Maria Estela; Juan, Alfredo; Brizuela, Graciela Petra; c-C 5 H 5 on a Ni(1 1 1) surface: Theoretical study of the adsorption, electronic structure and bonding; Elsevier Science; Applied Surface Science; 254; 18; 7-2008; 5831-5836
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/doi/10.1016/j.apsusc.2008.03.061
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S016943320800617X
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
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 12.982451

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