A bonding study of cyclopentene (c-C5H8) adsorption on Ni(1 1 1) surface

Autores
German, Estefania; López Corral, Ignacio; Juan, Alfredo; Brizuela, Graciela Petra
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The adsorption of cyclopentene (c-C5H8) on Ni(1 1 1) was studied using DFT and semiempirical calculations. Preferred site and geometry calculations were carried out considering a Ni(1 1 1) surface and a unit cell of 64-atoms. The tetrahedral threefold hollow position was identified as the most favorable site, with a surface-molecule minimum distance of 1.83 Å. A bending structure is adopted when the molecule is adsorbed where the carbon atoms of the double bond are closer to the surface forming an angle of 160° among non-equivalents carbon atoms. The metal surface was represented by a two-dimensional slab with an overlayer of c-C5H8/Ni of 1/9 ratio. We also computed the density of states (DOS) and the crystal orbital overlap populations (COOP) corresponding to C{single bond}C, C{single bond}Ni, C{single bond}H, and Ni{single bond}Ni bonds. We found that both Ni{single bond}Ni bonds interacting with the ring, and the C{double bond, long}C bond are weakened after adsorption, this last bond is linked significantly to the surface. The hydrogen atoms belonging to the saturated carbon atoms also participate in the adsorbate-surface bonding. The main interactions include the 4s, 3pz and 5 dz2 bands of nickel and 2pz bands of the carbon atoms of the double bond. © 2008 Elsevier B.V. All rights reserved.
Fil: German, Estefania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: López Corral, Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Materia
Adsorption
Bonding
Cyclopentene
Molecular Orbitals
Ni(1 1 1)
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:11336/66044
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/66044
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A bonding study of cyclopentene (c-C5H8) adsorption on Ni(1 1 1) surfaceGerman, EstefaniaLópez Corral, IgnacioJuan, AlfredoBrizuela, Graciela PetraAdsorptionBondingCyclopenteneMolecular OrbitalsNi(1 1 1)https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The adsorption of cyclopentene (c-C5H8) on Ni(1 1 1) was studied using DFT and semiempirical calculations. Preferred site and geometry calculations were carried out considering a Ni(1 1 1) surface and a unit cell of 64-atoms. The tetrahedral threefold hollow position was identified as the most favorable site, with a surface-molecule minimum distance of 1.83 Å. A bending structure is adopted when the molecule is adsorbed where the carbon atoms of the double bond are closer to the surface forming an angle of 160° among non-equivalents carbon atoms. The metal surface was represented by a two-dimensional slab with an overlayer of c-C5H8/Ni of 1/9 ratio. We also computed the density of states (DOS) and the crystal orbital overlap populations (COOP) corresponding to C{single bond}C, C{single bond}Ni, C{single bond}H, and Ni{single bond}Ni bonds. We found that both Ni{single bond}Ni bonds interacting with the ring, and the C{double bond, long}C bond are weakened after adsorption, this last bond is linked significantly to the surface. The hydrogen atoms belonging to the saturated carbon atoms also participate in the adsorbate-surface bonding. The main interactions include the 4s, 3pz and 5 dz2 bands of nickel and 2pz bands of the carbon atoms of the double bond. © 2008 Elsevier B.V. All rights reserved.Fil: German, Estefania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaFil: López Corral, Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaFil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaFil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química 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/pdfhttp://hdl.handle.net/11336/66044German, Estefania; López Corral, Ignacio; Juan, Alfredo; Brizuela, Graciela Petra; A bonding study of cyclopentene (c-C5H8) adsorption on Ni(1 1 1) surface; Elsevier Science; Journal of Molecular Catalysis A: Chemical; 290; 1-2; 7-2008; 23-291381-1169CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1381116908002264info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molcata.2008.04.022info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:32:37Zoai:ri.conicet.gov.ar:11336/66044instacron: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 11:32:37.385CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A bonding study of cyclopentene (c-C5H8) adsorption on Ni(1 1 1) surface
title A bonding study of cyclopentene (c-C5H8) adsorption on Ni(1 1 1) surface
spellingShingle A bonding study of cyclopentene (c-C5H8) adsorption on Ni(1 1 1) surface
German, Estefania
Adsorption
Bonding
Cyclopentene
Molecular Orbitals
Ni(1 1 1)
title_short A bonding study of cyclopentene (c-C5H8) adsorption on Ni(1 1 1) surface
title_full A bonding study of cyclopentene (c-C5H8) adsorption on Ni(1 1 1) surface
title_fullStr A bonding study of cyclopentene (c-C5H8) adsorption on Ni(1 1 1) surface
title_full_unstemmed A bonding study of cyclopentene (c-C5H8) adsorption on Ni(1 1 1) surface
title_sort A bonding study of cyclopentene (c-C5H8) adsorption on Ni(1 1 1) surface
dc.creator.none.fl_str_mv German, Estefania
López Corral, Ignacio
Juan, Alfredo
Brizuela, Graciela Petra
author German, Estefania
author_facet German, Estefania
López Corral, Ignacio
Juan, Alfredo
Brizuela, Graciela Petra
author_role author
author2 López Corral, Ignacio
Juan, Alfredo
Brizuela, Graciela Petra
author2_role author
author
author
dc.subject.none.fl_str_mv Adsorption
Bonding
Cyclopentene
Molecular Orbitals
Ni(1 1 1)
topic Adsorption
Bonding
Cyclopentene
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 The adsorption of cyclopentene (c-C5H8) on Ni(1 1 1) was studied using DFT and semiempirical calculations. Preferred site and geometry calculations were carried out considering a Ni(1 1 1) surface and a unit cell of 64-atoms. The tetrahedral threefold hollow position was identified as the most favorable site, with a surface-molecule minimum distance of 1.83 Å. A bending structure is adopted when the molecule is adsorbed where the carbon atoms of the double bond are closer to the surface forming an angle of 160° among non-equivalents carbon atoms. The metal surface was represented by a two-dimensional slab with an overlayer of c-C5H8/Ni of 1/9 ratio. We also computed the density of states (DOS) and the crystal orbital overlap populations (COOP) corresponding to C{single bond}C, C{single bond}Ni, C{single bond}H, and Ni{single bond}Ni bonds. We found that both Ni{single bond}Ni bonds interacting with the ring, and the C{double bond, long}C bond are weakened after adsorption, this last bond is linked significantly to the surface. The hydrogen atoms belonging to the saturated carbon atoms also participate in the adsorbate-surface bonding. The main interactions include the 4s, 3pz and 5 dz2 bands of nickel and 2pz bands of the carbon atoms of the double bond. © 2008 Elsevier B.V. All rights reserved.
Fil: German, Estefania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: López Corral, Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
description The adsorption of cyclopentene (c-C5H8) on Ni(1 1 1) was studied using DFT and semiempirical calculations. Preferred site and geometry calculations were carried out considering a Ni(1 1 1) surface and a unit cell of 64-atoms. The tetrahedral threefold hollow position was identified as the most favorable site, with a surface-molecule minimum distance of 1.83 Å. A bending structure is adopted when the molecule is adsorbed where the carbon atoms of the double bond are closer to the surface forming an angle of 160° among non-equivalents carbon atoms. The metal surface was represented by a two-dimensional slab with an overlayer of c-C5H8/Ni of 1/9 ratio. We also computed the density of states (DOS) and the crystal orbital overlap populations (COOP) corresponding to C{single bond}C, C{single bond}Ni, C{single bond}H, and Ni{single bond}Ni bonds. We found that both Ni{single bond}Ni bonds interacting with the ring, and the C{double bond, long}C bond are weakened after adsorption, this last bond is linked significantly to the surface. The hydrogen atoms belonging to the saturated carbon atoms also participate in the adsorbate-surface bonding. The main interactions include the 4s, 3pz and 5 dz2 bands of nickel and 2pz bands of the carbon atoms of the double bond. © 2008 Elsevier B.V. All rights reserved.
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/11336/66044
German, Estefania; López Corral, Ignacio; Juan, Alfredo; Brizuela, Graciela Petra; A bonding study of cyclopentene (c-C5H8) adsorption on Ni(1 1 1) surface; Elsevier Science; Journal of Molecular Catalysis A: Chemical; 290; 1-2; 7-2008; 23-29
1381-1169
CONICET Digital
CONICET
url http://hdl.handle.net/11336/66044
identifier_str_mv German, Estefania; López Corral, Ignacio; Juan, Alfredo; Brizuela, Graciela Petra; A bonding study of cyclopentene (c-C5H8) adsorption on Ni(1 1 1) surface; Elsevier Science; Journal of Molecular Catalysis A: Chemical; 290; 1-2; 7-2008; 23-29
1381-1169
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/S1381116908002264
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molcata.2008.04.022
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
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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