The co-adsorption of benzene and Co on Co(0001)

The co-adsorption of carbon monoxide and benzene on Co(0001) has been studied using density functional calculations. We used the ordered (7 × 7) R19° surface unit cell. A comparison of the co-adsorption with CO and benzene two-dimensional networks is also given. The electronic structure reveals that...

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Detalles Bibliográficos
Autores: Gonzalez, Estela Andrea, Jasen, Paula Verónica, Brizuela, Graciela Petra, Juan, Alfredo
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2009
País:Argentina
Institución:Consejo Nacional de Investigaciones Científicas y Técnicas
Repositorio:CONICET Digital (CONICET)
Idioma:inglés
OAI Identifier:oai:ri.conicet.gov.ar:11336/69673
Acceso en línea:http://hdl.handle.net/11336/69673
Access Level:acceso abierto
Palabra clave:Benzene
Co-Adsorption
Dft
Electronic Structure
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
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spelling The co-adsorption of benzene and Co on Co(0001)Gonzalez, Estela AndreaJasen, Paula VerónicaBrizuela, Graciela PetraJuan, AlfredoBenzeneCo-AdsorptionDftElectronic Structurehttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The co-adsorption of carbon monoxide and benzene on Co(0001) has been studied using density functional calculations. We used the ordered (7 × 7) R19° surface unit cell. A comparison of the co-adsorption with CO and benzene two-dimensional networks is also given. The electronic structure reveals that the CO orbitals interact with benzene and Co layer. Regarding the bonding, the CoCo overlap population decrease 18% after benzene adsorption and increase a little after CO adsorption with a net 14.6% decrease in the co-adsorption system. The CObenzene interaction is shown by the changes in the CO (CO) and CH (benzene) bonds.Fil: Gonzalez, Estela Andrea. 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: Jasen, Paula Verónica. 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; 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; ArgentinaWorld Scientific2009-10info: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/11336/69673Gonzalez, Estela Andrea; Jasen, Paula Verónica; Brizuela, Graciela Petra; Juan, Alfredo; The co-adsorption of benzene and Co on Co(0001); World Scientific; Surface Review And Letters; 16; 5; 10-2009; 749-7550218-625XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.worldscientific.com/doi/pdf/10.1142/S0218625X09013104info:eu-repo/semantics/altIdentifier/doi/10.1142/S0218625X09013104info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2024-05-08T14:04:36Zoai:ri.conicet.gov.ar:11336/69673instacron: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:34982024-05-08 14:04:37.119CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv The co-adsorption of benzene and Co on Co(0001)
title The co-adsorption of benzene and Co on Co(0001)
spellingShingle The co-adsorption of benzene and Co on Co(0001)
Gonzalez, Estela Andrea
Benzene
Co-Adsorption
Dft
Electronic Structure
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
title_short The co-adsorption of benzene and Co on Co(0001)
title_full The co-adsorption of benzene and Co on Co(0001)
title_fullStr The co-adsorption of benzene and Co on Co(0001)
title_full_unstemmed The co-adsorption of benzene and Co on Co(0001)
title_sort The co-adsorption of benzene and Co on Co(0001)
dc.creator.none.fl_str_mv Gonzalez, Estela Andrea
Jasen, Paula Verónica
Brizuela, Graciela Petra
Juan, Alfredo
author Gonzalez, Estela Andrea
author_facet Gonzalez, Estela Andrea
Jasen, Paula Verónica
Brizuela, Graciela Petra
Juan, Alfredo
author_role author
author2 Jasen, Paula Verónica
Brizuela, Graciela Petra
Juan, Alfredo
author2_role author
author
author
dc.subject.none.fl_str_mv Benzene
Co-Adsorption
Dft
Electronic Structure
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
topic Benzene
Co-Adsorption
Dft
Electronic Structure
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
description The co-adsorption of carbon monoxide and benzene on Co(0001) has been studied using density functional calculations. We used the ordered (7 × 7) R19° surface unit cell. A comparison of the co-adsorption with CO and benzene two-dimensional networks is also given. The electronic structure reveals that the CO orbitals interact with benzene and Co layer. Regarding the bonding, the CoCo overlap population decrease 18% after benzene adsorption and increase a little after CO adsorption with a net 14.6% decrease in the co-adsorption system. The CObenzene interaction is shown by the changes in the CO (CO) and CH (benzene) bonds.
publishDate 2009
dc.date.none.fl_str_mv 2009-10
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/11336/69673
Gonzalez, Estela Andrea; Jasen, Paula Verónica; Brizuela, Graciela Petra; Juan, Alfredo; The co-adsorption of benzene and Co on Co(0001); World Scientific; Surface Review And Letters; 16; 5; 10-2009; 749-755
0218-625X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/69673
identifier_str_mv Gonzalez, Estela Andrea; Jasen, Paula Verónica; Brizuela, Graciela Petra; Juan, Alfredo; The co-adsorption of benzene and Co on Co(0001); World Scientific; Surface Review And Letters; 16; 5; 10-2009; 749-755
0218-625X
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.worldscientific.com/doi/pdf/10.1142/S0218625X09013104
info:eu-repo/semantics/altIdentifier/doi/10.1142/S0218625X09013104
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 World Scientific
publisher.none.fl_str_mv World Scientific
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
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 15,812429

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