Adherence of model molecules to silica surfaces: first principle calculations

Autores
Nuñez, Matias; Prado, Miguel Oscar
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The adherence of model molecules to  crystal SiO2 surfaces is studied from first principle calculations at the DFT level. Adsorption energies are calculated which follow the experimental threads obtained elsewhere (Rivera et al.,2013). We study the quantum nature of the electronic charge transfer between the surface and the molecules, showing the localized and delocalized patterns associated to the repulsive and attractive case respectively.
Fil: Nuñez, Matias. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Cuyo; Argentina. Comision Nacional de Energia Atomica. Gerencia del Area de Investigaciones y Aplicaciones no Nucleares. Gerencia de Fisica (CAB); Argentina
Fil: Prado, Miguel Oscar. Comision Nacional de Energia Atomica. Gerencia del Area de Investigaciones y Aplicaciones no Nucleares. Gerencia de Fisica (CAB); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Area de Energía Nuclear. Instituto Balseiro; Argentina
Materia
GLASS SURFACE
ADHERENCE
METHYLENE BLUE
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/9822
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/9822
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Adherence of model molecules to silica surfaces: first principle calculationsNuñez, MatiasPrado, Miguel OscarGLASS SURFACEADHERENCEMETHYLENE BLUEhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The adherence of model molecules to  crystal SiO2 surfaces is studied from first principle calculations at the DFT level. Adsorption energies are calculated which follow the experimental threads obtained elsewhere (Rivera et al.,2013). We study the quantum nature of the electronic charge transfer between the surface and the molecules, showing the localized and delocalized patterns associated to the repulsive and attractive case respectively.Fil: Nuñez, Matias. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Cuyo; Argentina. Comision Nacional de Energia Atomica. Gerencia del Area de Investigaciones y Aplicaciones no Nucleares. Gerencia de Fisica (CAB); ArgentinaFil: Prado, Miguel Oscar. Comision Nacional de Energia Atomica. Gerencia del Area de Investigaciones y Aplicaciones no Nucleares. Gerencia de Fisica (CAB); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Area de Energía Nuclear. Instituto Balseiro; ArgentinaElsevier2013-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/9822Nuñez, Matias; Prado, Miguel Oscar; Adherence of model molecules to silica surfaces: first principle calculations; Elsevier; Physics Procedia; 48; 1-2013; 214-2191875-3892enginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S1875389213004926info:eu-repo/semantics/altIdentifier/doi/10.1016/j.phpro.2013.07.034info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:45:01Zoai:ri.conicet.gov.ar:11336/9822instacron: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 09:45:01.731CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Adherence of model molecules to silica surfaces: first principle calculations
title Adherence of model molecules to silica surfaces: first principle calculations
spellingShingle Adherence of model molecules to silica surfaces: first principle calculations
Nuñez, Matias
GLASS SURFACE
ADHERENCE
METHYLENE BLUE
title_short Adherence of model molecules to silica surfaces: first principle calculations
title_full Adherence of model molecules to silica surfaces: first principle calculations
title_fullStr Adherence of model molecules to silica surfaces: first principle calculations
title_full_unstemmed Adherence of model molecules to silica surfaces: first principle calculations
title_sort Adherence of model molecules to silica surfaces: first principle calculations
dc.creator.none.fl_str_mv Nuñez, Matias
Prado, Miguel Oscar
author Nuñez, Matias
author_facet Nuñez, Matias
Prado, Miguel Oscar
author_role author
author2 Prado, Miguel Oscar
author2_role author
dc.subject.none.fl_str_mv GLASS SURFACE
ADHERENCE
METHYLENE BLUE
topic GLASS SURFACE
ADHERENCE
METHYLENE BLUE
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 adherence of model molecules to  crystal SiO2 surfaces is studied from first principle calculations at the DFT level. Adsorption energies are calculated which follow the experimental threads obtained elsewhere (Rivera et al.,2013). We study the quantum nature of the electronic charge transfer between the surface and the molecules, showing the localized and delocalized patterns associated to the repulsive and attractive case respectively.
Fil: Nuñez, Matias. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Cuyo; Argentina. Comision Nacional de Energia Atomica. Gerencia del Area de Investigaciones y Aplicaciones no Nucleares. Gerencia de Fisica (CAB); Argentina
Fil: Prado, Miguel Oscar. Comision Nacional de Energia Atomica. Gerencia del Area de Investigaciones y Aplicaciones no Nucleares. Gerencia de Fisica (CAB); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Area de Energía Nuclear. Instituto Balseiro; Argentina
description The adherence of model molecules to  crystal SiO2 surfaces is studied from first principle calculations at the DFT level. Adsorption energies are calculated which follow the experimental threads obtained elsewhere (Rivera et al.,2013). We study the quantum nature of the electronic charge transfer between the surface and the molecules, showing the localized and delocalized patterns associated to the repulsive and attractive case respectively.
publishDate 2013
dc.date.none.fl_str_mv 2013-01
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/11336/9822
Nuñez, Matias; Prado, Miguel Oscar; Adherence of model molecules to silica surfaces: first principle calculations; Elsevier; Physics Procedia; 48; 1-2013; 214-219
1875-3892
url http://hdl.handle.net/11336/9822
identifier_str_mv Nuñez, Matias; Prado, Miguel Oscar; Adherence of model molecules to silica surfaces: first principle calculations; Elsevier; Physics Procedia; 48; 1-2013; 214-219
1875-3892
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S1875389213004926
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.phpro.2013.07.034
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
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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 13.070432

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