Chemisorption of NCO on Cu(1 0 0): A density functional theory study

Autores
Garda, Graciela Raquel; Ferullo, Ricardo; Castellani, Norberto Jorge
Año de publicación
2005
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The isocyanate group adsorption on sites of different coordination of Cu(1 0 0) was theoretically studied considering the cluster approach. The site of four-fold symmetry is the most favored. When NCO adsorbs on Cu, it charges negatively. This electron transfer from the substrate is greater for the site of lowest coordination. The projected DOS curves for the most important valence molecular orbitals of isocyanate group indicate a strong mixing between its 2π orbital and 3dxz and 3dyz AOs of Cu. The predicted asymmetric mode at 2187 cm-1 for NCO adsorbed on the hollow site agrees very well with the experimental observed values of 2162-65 cm -1. © 2005 Elsevier B.V. All rights reserved.
Fil: Garda, Graciela Raquel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Ferullo, Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Castellani, Norberto Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Materia
Cluster Model
Cu(1 0 0)
Dft
Nco Adsorption
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:11336/72549
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/72549
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Chemisorption of NCO on Cu(1 0 0): A density functional theory studyGarda, Graciela RaquelFerullo, RicardoCastellani, Norberto JorgeCluster ModelCu(1 0 0)DftNco Adsorptionhttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2The isocyanate group adsorption on sites of different coordination of Cu(1 0 0) was theoretically studied considering the cluster approach. The site of four-fold symmetry is the most favored. When NCO adsorbs on Cu, it charges negatively. This electron transfer from the substrate is greater for the site of lowest coordination. The projected DOS curves for the most important valence molecular orbitals of isocyanate group indicate a strong mixing between its 2π orbital and 3dxz and 3dyz AOs of Cu. The predicted asymmetric mode at 2187 cm-1 for NCO adsorbed on the hollow site agrees very well with the experimental observed values of 2162-65 cm -1. © 2005 Elsevier B.V. All rights reserved.Fil: Garda, Graciela Raquel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Ferullo, Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Castellani, Norberto Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaElsevier Science2005-12info: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/11336/72549Garda, Graciela Raquel; Ferullo, Ricardo; Castellani, Norberto Jorge; Chemisorption of NCO on Cu(1 0 0): A density functional theory study; Elsevier Science; Surface Science; 598; 1-3; 12-2005; 57-670039-6028CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.susc.2005.09.024info:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S0039602805010435info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:52:19Zoai:ri.conicet.gov.ar:11336/72549instacron: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 09:52:19.764CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Chemisorption of NCO on Cu(1 0 0): A density functional theory study
title Chemisorption of NCO on Cu(1 0 0): A density functional theory study
spellingShingle Chemisorption of NCO on Cu(1 0 0): A density functional theory study
Garda, Graciela Raquel
Cluster Model
Cu(1 0 0)
Dft
Nco Adsorption
title_short Chemisorption of NCO on Cu(1 0 0): A density functional theory study
title_full Chemisorption of NCO on Cu(1 0 0): A density functional theory study
title_fullStr Chemisorption of NCO on Cu(1 0 0): A density functional theory study
title_full_unstemmed Chemisorption of NCO on Cu(1 0 0): A density functional theory study
title_sort Chemisorption of NCO on Cu(1 0 0): A density functional theory study
dc.creator.none.fl_str_mv Garda, Graciela Raquel
Ferullo, Ricardo
Castellani, Norberto Jorge
author Garda, Graciela Raquel
author_facet Garda, Graciela Raquel
Ferullo, Ricardo
Castellani, Norberto Jorge
author_role author
author2 Ferullo, Ricardo
Castellani, Norberto Jorge
author2_role author
author
dc.subject.none.fl_str_mv Cluster Model
Cu(1 0 0)
Dft
Nco Adsorption
topic Cluster Model
Cu(1 0 0)
Dft
Nco Adsorption
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.4
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv The isocyanate group adsorption on sites of different coordination of Cu(1 0 0) was theoretically studied considering the cluster approach. The site of four-fold symmetry is the most favored. When NCO adsorbs on Cu, it charges negatively. This electron transfer from the substrate is greater for the site of lowest coordination. The projected DOS curves for the most important valence molecular orbitals of isocyanate group indicate a strong mixing between its 2π orbital and 3dxz and 3dyz AOs of Cu. The predicted asymmetric mode at 2187 cm-1 for NCO adsorbed on the hollow site agrees very well with the experimental observed values of 2162-65 cm -1. © 2005 Elsevier B.V. All rights reserved.
Fil: Garda, Graciela Raquel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Ferullo, Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Castellani, Norberto Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
description The isocyanate group adsorption on sites of different coordination of Cu(1 0 0) was theoretically studied considering the cluster approach. The site of four-fold symmetry is the most favored. When NCO adsorbs on Cu, it charges negatively. This electron transfer from the substrate is greater for the site of lowest coordination. The projected DOS curves for the most important valence molecular orbitals of isocyanate group indicate a strong mixing between its 2π orbital and 3dxz and 3dyz AOs of Cu. The predicted asymmetric mode at 2187 cm-1 for NCO adsorbed on the hollow site agrees very well with the experimental observed values of 2162-65 cm -1. © 2005 Elsevier B.V. All rights reserved.
publishDate 2005
dc.date.none.fl_str_mv 2005-12
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/11336/72549
Garda, Graciela Raquel; Ferullo, Ricardo; Castellani, Norberto Jorge; Chemisorption of NCO on Cu(1 0 0): A density functional theory study; Elsevier Science; Surface Science; 598; 1-3; 12-2005; 57-67
0039-6028
CONICET Digital
CONICET
url http://hdl.handle.net/11336/72549
identifier_str_mv Garda, Graciela Raquel; Ferullo, Ricardo; Castellani, Norberto Jorge; Chemisorption of NCO on Cu(1 0 0): A density functional theory study; Elsevier Science; Surface Science; 598; 1-3; 12-2005; 57-67
0039-6028
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.susc.2005.09.024
info:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S0039602805010435
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 13.13397

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