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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/70857
Ver los metadatos del registro completo
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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 Técnicas2025-09-29T09:50:30Zoai: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:34982025-09-29 09:50:30.92CONICET 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) |
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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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13.070432 |