Energy dissipation channels in the adsorption of N on Ag(111)

Autores
Martin Gondre, L.; Bocan, Gisela Anahí; Alducin, M.; Juaristi, J. I.; Díez Muiño, R.
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We theoretically study the competition between different energy dissipation channels in the adsorption of N atoms on Ag(1 1 1) surfaces. The three-dimensional potential energy surface that describes the interaction between the N atoms and the metal surface is built from density functional theory calculations. Classical dynamics simulations are subsequently performed to evaluate the adsorption probabilities. The contribution of electron?hole pairs excited in the surface during the adsorption process is included in the simulation by an electronic friction coefficient. Phonon excitations are also considered through the Generalized Langevin Oscillator model. We show that the role of the two channels during the adsorption dynamics is very different: phonons are responsible for determining the adsorption probability but electronic excitations are relevant at a later stage to fix the N atoms to the adsorption positions. We conclude that a theoretical model that intrinsically combines both energy dissipation channels is necessary to properly describe the full dynamics of the process.
Fil: Martin Gondre, L.. Universidad del País Vasco. Centro de Física de Materiales; España. Donostia International Physics Center; España. Consejo Superior de Investigaciones Científicas; España
Fil: Bocan, Gisela Anahí. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comision Nacional de Energia Atomica. Gerencia del Area de Investigaciones y Aplicaciones no Nucleares. Gerencia de Fisica (CAB); Argentina
Fil: Alducin, M.. Donostia International Physics Center, España; . Consejo Superior de Investigaciones Científicas; España. Universidad del País Vasco. Centro de Física de Materiales; España
Fil: Juaristi, J. I.. Donostia International Physics Center, España; . Consejo Superior de Investigaciones Científicas; España. Universidad del País Vasco. Centro de Física de Materiales; España. Universidad del País Vasco. Facultad de Químicas. Departamento de Física de Materiales ; España
Fil: Díez Muiño, R.. Donostia International Physics Center, España; . Universidad del País Vasco. Centro de Física de Materiales; España. Consejo Superior de Investigaciones Científicas; España
Materia
Gas/Surface Dynamics
Non-Adiabatic Effects
Density Functional Theory
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:11336/11016
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Energy dissipation channels in the adsorption of N on Ag(111)Martin Gondre, L.Bocan, Gisela AnahíAlducin, M.Juaristi, J. I.Díez Muiño, R.Gas/Surface DynamicsNon-Adiabatic EffectsDensity Functional Theoryhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We theoretically study the competition between different energy dissipation channels in the adsorption of N atoms on Ag(1 1 1) surfaces. The three-dimensional potential energy surface that describes the interaction between the N atoms and the metal surface is built from density functional theory calculations. Classical dynamics simulations are subsequently performed to evaluate the adsorption probabilities. The contribution of electron?hole pairs excited in the surface during the adsorption process is included in the simulation by an electronic friction coefficient. Phonon excitations are also considered through the Generalized Langevin Oscillator model. We show that the role of the two channels during the adsorption dynamics is very different: phonons are responsible for determining the adsorption probability but electronic excitations are relevant at a later stage to fix the N atoms to the adsorption positions. We conclude that a theoretical model that intrinsically combines both energy dissipation channels is necessary to properly describe the full dynamics of the process.Fil: Martin Gondre, L.. Universidad del País Vasco. Centro de Física de Materiales; España. Donostia International Physics Center; España. Consejo Superior de Investigaciones Científicas; EspañaFil: Bocan, Gisela Anahí. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comision Nacional de Energia Atomica. Gerencia del Area de Investigaciones y Aplicaciones no Nucleares. Gerencia de Fisica (CAB); ArgentinaFil: Alducin, M.. Donostia International Physics Center, España; . Consejo Superior de Investigaciones Científicas; España. Universidad del País Vasco. Centro de Física de Materiales; EspañaFil: Juaristi, J. I.. Donostia International Physics Center, España; . Consejo Superior de Investigaciones Científicas; España. Universidad del País Vasco. Centro de Física de Materiales; España. Universidad del País Vasco. Facultad de Químicas. Departamento de Física de Materiales ; EspañaFil: Díez Muiño, R.. Donostia International Physics Center, España; . Universidad del País Vasco. Centro de Física de Materiales; España. Consejo Superior de Investigaciones Científicas; EspañaElsevier Science2012-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/11016Martin Gondre, L.; Bocan, Gisela Anahí; Alducin, M.; Juaristi, J. I.; Díez Muiño, R.; Energy dissipation channels in the adsorption of N on Ag(111); Elsevier Science; Computational and Theoretical Chemistry; 990; 3-2012; 126-1312210-271Xenginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S2210271X12001466info:eu-repo/semantics/altIdentifier/doi/10.1016/j.comptc.2012.03.009info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:36:40Zoai:ri.conicet.gov.ar:11336/11016instacron: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 09:36:41.134CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Energy dissipation channels in the adsorption of N on Ag(111)
title Energy dissipation channels in the adsorption of N on Ag(111)
spellingShingle Energy dissipation channels in the adsorption of N on Ag(111)
Martin Gondre, L.
Gas/Surface Dynamics
Non-Adiabatic Effects
Density Functional Theory
title_short Energy dissipation channels in the adsorption of N on Ag(111)
title_full Energy dissipation channels in the adsorption of N on Ag(111)
title_fullStr Energy dissipation channels in the adsorption of N on Ag(111)
title_full_unstemmed Energy dissipation channels in the adsorption of N on Ag(111)
title_sort Energy dissipation channels in the adsorption of N on Ag(111)
dc.creator.none.fl_str_mv Martin Gondre, L.
Bocan, Gisela Anahí
Alducin, M.
Juaristi, J. I.
Díez Muiño, R.
author Martin Gondre, L.
author_facet Martin Gondre, L.
Bocan, Gisela Anahí
Alducin, M.
Juaristi, J. I.
Díez Muiño, R.
author_role author
author2 Bocan, Gisela Anahí
Alducin, M.
Juaristi, J. I.
Díez Muiño, R.
author2_role author
author
author
author
dc.subject.none.fl_str_mv Gas/Surface Dynamics
Non-Adiabatic Effects
Density Functional Theory
topic Gas/Surface Dynamics
Non-Adiabatic Effects
Density Functional Theory
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We theoretically study the competition between different energy dissipation channels in the adsorption of N atoms on Ag(1 1 1) surfaces. The three-dimensional potential energy surface that describes the interaction between the N atoms and the metal surface is built from density functional theory calculations. Classical dynamics simulations are subsequently performed to evaluate the adsorption probabilities. The contribution of electron?hole pairs excited in the surface during the adsorption process is included in the simulation by an electronic friction coefficient. Phonon excitations are also considered through the Generalized Langevin Oscillator model. We show that the role of the two channels during the adsorption dynamics is very different: phonons are responsible for determining the adsorption probability but electronic excitations are relevant at a later stage to fix the N atoms to the adsorption positions. We conclude that a theoretical model that intrinsically combines both energy dissipation channels is necessary to properly describe the full dynamics of the process.
Fil: Martin Gondre, L.. Universidad del País Vasco. Centro de Física de Materiales; España. Donostia International Physics Center; España. Consejo Superior de Investigaciones Científicas; España
Fil: Bocan, Gisela Anahí. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comision Nacional de Energia Atomica. Gerencia del Area de Investigaciones y Aplicaciones no Nucleares. Gerencia de Fisica (CAB); Argentina
Fil: Alducin, M.. Donostia International Physics Center, España; . Consejo Superior de Investigaciones Científicas; España. Universidad del País Vasco. Centro de Física de Materiales; España
Fil: Juaristi, J. I.. Donostia International Physics Center, España; . Consejo Superior de Investigaciones Científicas; España. Universidad del País Vasco. Centro de Física de Materiales; España. Universidad del País Vasco. Facultad de Químicas. Departamento de Física de Materiales ; España
Fil: Díez Muiño, R.. Donostia International Physics Center, España; . Universidad del País Vasco. Centro de Física de Materiales; España. Consejo Superior de Investigaciones Científicas; España
description We theoretically study the competition between different energy dissipation channels in the adsorption of N atoms on Ag(1 1 1) surfaces. The three-dimensional potential energy surface that describes the interaction between the N atoms and the metal surface is built from density functional theory calculations. Classical dynamics simulations are subsequently performed to evaluate the adsorption probabilities. The contribution of electron?hole pairs excited in the surface during the adsorption process is included in the simulation by an electronic friction coefficient. Phonon excitations are also considered through the Generalized Langevin Oscillator model. We show that the role of the two channels during the adsorption dynamics is very different: phonons are responsible for determining the adsorption probability but electronic excitations are relevant at a later stage to fix the N atoms to the adsorption positions. We conclude that a theoretical model that intrinsically combines both energy dissipation channels is necessary to properly describe the full dynamics of the process.
publishDate 2012
dc.date.none.fl_str_mv 2012-03
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/11336/11016
Martin Gondre, L.; Bocan, Gisela Anahí; Alducin, M.; Juaristi, J. I.; Díez Muiño, R.; Energy dissipation channels in the adsorption of N on Ag(111); Elsevier Science; Computational and Theoretical Chemistry; 990; 3-2012; 126-131
2210-271X
url http://hdl.handle.net/11336/11016
identifier_str_mv Martin Gondre, L.; Bocan, Gisela Anahí; Alducin, M.; Juaristi, J. I.; Díez Muiño, R.; Energy dissipation channels in the adsorption of N on Ag(111); Elsevier Science; Computational and Theoretical Chemistry; 990; 3-2012; 126-131
2210-271X
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/S2210271X12001466
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.comptc.2012.03.009
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 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 13.070432

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