Deposition of small Cu, Ag and Au particles on reduced SiO2

Autores
Ferullo, Ricardo; Garda, Graciela Raquel; Belelli, Patricia Gabriela; Branda, Maria Marta; Castellani, Norberto Jorge
Año de publicación
2006
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work, the adsorption of Mn (M: Cu, Ag, Au; n=1-3) particles on the ≡Si-O· defect of a SiO2 surface is studied in the framework of density functional theory. A charge transfer from the metal particle to the support is observed following the sequence: Cu≈Ag>Au. This is in agreement with the greater ionization potential of the latter metal. The M1-Mn-1OSi≡ and Mn-OSi≡ interactions of nucleation and adhesion processes, respectively, were analyzed from an energetic point of view. The strongest interaction is obtained always between two open-shell systems. When the comparison is performed among the metals, the bond strength of the M-M interaction follows the order: Cu≈Au>Ag. The deep position of Ag d-levels in the energy scale could explain the relatively weak Ag-Ag interaction. If the M-oxide interaction is considered, this order in the bond strength was observed: Cu>Ag>Au. The strong adhesion for Cu could be ascribed to the greater charge transfer to the support and to a strong Cu(d)-O(p) interaction. On the other hand, for Au the charge transfer to the support is relatively small, while for Ag the Ag(d)-O(p) interaction is relatively weak due to the more localized Ag(d) band.
Fil: Ferullo, Ricardo. 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: Garda, Graciela Raquel. 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: Belelli, Patricia Gabriela. 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: Branda, Maria Marta. 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: Castellani, Norberto Jorge. 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
AG/SIO2
AU/SIO2
CU/SIO2
DENSITY FUNCTIONAL THEORY
METAL SMALL PARTICLES
METAL-SUPPORT INTERACTION
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:11336/71041
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/71041
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Deposition of small Cu, Ag and Au particles on reduced SiO2Ferullo, RicardoGarda, Graciela RaquelBelelli, Patricia GabrielaBranda, Maria MartaCastellani, Norberto JorgeAG/SIO2AU/SIO2CU/SIO2DENSITY FUNCTIONAL THEORYMETAL SMALL PARTICLESMETAL-SUPPORT INTERACTIONhttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2In this work, the adsorption of Mn (M: Cu, Ag, Au; n=1-3) particles on the ≡Si-O· defect of a SiO2 surface is studied in the framework of density functional theory. A charge transfer from the metal particle to the support is observed following the sequence: Cu≈Ag>Au. This is in agreement with the greater ionization potential of the latter metal. The M1-Mn-1OSi≡ and Mn-OSi≡ interactions of nucleation and adhesion processes, respectively, were analyzed from an energetic point of view. The strongest interaction is obtained always between two open-shell systems. When the comparison is performed among the metals, the bond strength of the M-M interaction follows the order: Cu≈Au>Ag. The deep position of Ag d-levels in the energy scale could explain the relatively weak Ag-Ag interaction. If the M-oxide interaction is considered, this order in the bond strength was observed: Cu>Ag>Au. The strong adhesion for Cu could be ascribed to the greater charge transfer to the support and to a strong Cu(d)-O(p) interaction. On the other hand, for Au the charge transfer to the support is relatively small, while for Ag the Ag(d)-O(p) interaction is relatively weak due to the more localized Ag(d) band.Fil: Ferullo, Ricardo. 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: Garda, Graciela Raquel. 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: Belelli, Patricia Gabriela. 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: Branda, Maria Marta. 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: Castellani, Norberto Jorge. 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 Science2006-09info: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/11336/71041Ferullo, Ricardo; Garda, Graciela Raquel; Belelli, Patricia Gabriela; Branda, Maria Marta; Castellani, Norberto Jorge; Deposition of small Cu, Ag and Au particles on reduced SiO2; Elsevier Science; Journal of Molecular Structure Theochem; 769; 1-3; 9-2006; 217-2230166-1280CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0166128006002478info:eu-repo/semantics/altIdentifier/doi/10.1016/j.theochem.2006.03.048info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:54:03Zoai:ri.conicet.gov.ar:11336/71041instacron: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 09:54:03.421CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Deposition of small Cu, Ag and Au particles on reduced SiO2
title Deposition of small Cu, Ag and Au particles on reduced SiO2
spellingShingle Deposition of small Cu, Ag and Au particles on reduced SiO2
Ferullo, Ricardo
AG/SIO2
AU/SIO2
CU/SIO2
DENSITY FUNCTIONAL THEORY
METAL SMALL PARTICLES
METAL-SUPPORT INTERACTION
title_short Deposition of small Cu, Ag and Au particles on reduced SiO2
title_full Deposition of small Cu, Ag and Au particles on reduced SiO2
title_fullStr Deposition of small Cu, Ag and Au particles on reduced SiO2
title_full_unstemmed Deposition of small Cu, Ag and Au particles on reduced SiO2
title_sort Deposition of small Cu, Ag and Au particles on reduced SiO2
dc.creator.none.fl_str_mv Ferullo, Ricardo
Garda, Graciela Raquel
Belelli, Patricia Gabriela
Branda, Maria Marta
Castellani, Norberto Jorge
author Ferullo, Ricardo
author_facet Ferullo, Ricardo
Garda, Graciela Raquel
Belelli, Patricia Gabriela
Branda, Maria Marta
Castellani, Norberto Jorge
author_role author
author2 Garda, Graciela Raquel
Belelli, Patricia Gabriela
Branda, Maria Marta
Castellani, Norberto Jorge
author2_role author
author
author
author
dc.subject.none.fl_str_mv AG/SIO2
AU/SIO2
CU/SIO2
DENSITY FUNCTIONAL THEORY
METAL SMALL PARTICLES
METAL-SUPPORT INTERACTION
topic AG/SIO2
AU/SIO2
CU/SIO2
DENSITY FUNCTIONAL THEORY
METAL SMALL PARTICLES
METAL-SUPPORT INTERACTION
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.4
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv In this work, the adsorption of Mn (M: Cu, Ag, Au; n=1-3) particles on the ≡Si-O· defect of a SiO2 surface is studied in the framework of density functional theory. A charge transfer from the metal particle to the support is observed following the sequence: Cu≈Ag>Au. This is in agreement with the greater ionization potential of the latter metal. The M1-Mn-1OSi≡ and Mn-OSi≡ interactions of nucleation and adhesion processes, respectively, were analyzed from an energetic point of view. The strongest interaction is obtained always between two open-shell systems. When the comparison is performed among the metals, the bond strength of the M-M interaction follows the order: Cu≈Au>Ag. The deep position of Ag d-levels in the energy scale could explain the relatively weak Ag-Ag interaction. If the M-oxide interaction is considered, this order in the bond strength was observed: Cu>Ag>Au. The strong adhesion for Cu could be ascribed to the greater charge transfer to the support and to a strong Cu(d)-O(p) interaction. On the other hand, for Au the charge transfer to the support is relatively small, while for Ag the Ag(d)-O(p) interaction is relatively weak due to the more localized Ag(d) band.
Fil: Ferullo, Ricardo. 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: Garda, Graciela Raquel. 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: Belelli, Patricia Gabriela. 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: Branda, Maria Marta. 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: Castellani, Norberto Jorge. 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 this work, the adsorption of Mn (M: Cu, Ag, Au; n=1-3) particles on the ≡Si-O· defect of a SiO2 surface is studied in the framework of density functional theory. A charge transfer from the metal particle to the support is observed following the sequence: Cu≈Ag>Au. This is in agreement with the greater ionization potential of the latter metal. The M1-Mn-1OSi≡ and Mn-OSi≡ interactions of nucleation and adhesion processes, respectively, were analyzed from an energetic point of view. The strongest interaction is obtained always between two open-shell systems. When the comparison is performed among the metals, the bond strength of the M-M interaction follows the order: Cu≈Au>Ag. The deep position of Ag d-levels in the energy scale could explain the relatively weak Ag-Ag interaction. If the M-oxide interaction is considered, this order in the bond strength was observed: Cu>Ag>Au. The strong adhesion for Cu could be ascribed to the greater charge transfer to the support and to a strong Cu(d)-O(p) interaction. On the other hand, for Au the charge transfer to the support is relatively small, while for Ag the Ag(d)-O(p) interaction is relatively weak due to the more localized Ag(d) band.
publishDate 2006
dc.date.none.fl_str_mv 2006-09
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/11336/71041
Ferullo, Ricardo; Garda, Graciela Raquel; Belelli, Patricia Gabriela; Branda, Maria Marta; Castellani, Norberto Jorge; Deposition of small Cu, Ag and Au particles on reduced SiO2; Elsevier Science; Journal of Molecular Structure Theochem; 769; 1-3; 9-2006; 217-223
0166-1280
CONICET Digital
CONICET
url http://hdl.handle.net/11336/71041
identifier_str_mv Ferullo, Ricardo; Garda, Graciela Raquel; Belelli, Patricia Gabriela; Branda, Maria Marta; Castellani, Norberto Jorge; Deposition of small Cu, Ag and Au particles on reduced SiO2; Elsevier Science; Journal of Molecular Structure Theochem; 769; 1-3; 9-2006; 217-223
0166-1280
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/S0166128006002478
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.theochem.2006.03.048
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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