Energy loss in gas-surface dynamics: Electron–hole pair and phonon excitation upon adsorbate relaxation

We study the effect of electron and phonon degrees of freedom on the relaxation dynamics of adsorption processes in gas-surface systems by using ab initio molecular dynamics that incorporates an electronic friction force (AIMDEF). As representative cases we have chosen three systems with different a...

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Detalles Bibliográficos
Autores: Novko, Dino, Blanco-Rey, María, Juaristi Oliden, Joseba Iñaki, Alducin Ochoa, Maite
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2016
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/244583
Acceso en línea:http://hdl.handle.net/10261/244583
Access Level:acceso abierto
Palabra clave:Energy loss
Electronic friction
Metal surfaces
Hot atoms and molecules
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spelling Energy loss in gas-surface dynamics: Electron–hole pair and phonon excitation upon adsorbate relaxationNovko, DinoBlanco-Rey, MaríaJuaristi Oliden, Joseba IñakiAlducin Ochoa, MaiteAlducin Ochoa, MaiteEnergy lossElectronic frictionMetal surfacesHot atoms and moleculesWe study the effect of electron and phonon degrees of freedom on the relaxation dynamics of adsorption processes in gas-surface systems by using ab initio molecular dynamics that incorporates an electronic friction force (AIMDEF). As representative cases we have chosen three systems with different adsorption energies and adsorbate-to-surface atom mass ratios: H on Pd(1 0 0), N on Ag(1 1 1), and on Fe(1 1 0). We show, through inspection of the total energies and trajectories of the hot adsorbates on the surface, that electron–hole (e–h) pair excitations dominate relaxation of the light gas species, while the phonon channel is dominant for the heavy species. In the latter case e–h pairs become more important at the final thermalization stages.This work has been supported by the Basque Departamento de Educación, Universidades e Investigación, the University of the Basque Country UPV/EHU (Grant No. IT-756-13) and the Spanish Ministerio de Economía y Competitividad (Grant No. FIS2013-48286-C2-2-P).Peer reviewedElsevierMinisterio de Economía y Competitividad (España)Eusko JaurlaritzaUniversidad del País VascoConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202120212016info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Postprintinfo:eu-repo/semantics/acceptedVersionhttp://hdl.handle.net/10261/244583reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2013-48286-C2-2-Phttps://doi.org/10.1016/j.nimb.2016.02.031Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2445832026-05-22T06:33:51Z
dc.title.none.fl_str_mv Energy loss in gas-surface dynamics: Electron–hole pair and phonon excitation upon adsorbate relaxation
title Energy loss in gas-surface dynamics: Electron–hole pair and phonon excitation upon adsorbate relaxation
spellingShingle Energy loss in gas-surface dynamics: Electron–hole pair and phonon excitation upon adsorbate relaxation
Novko, Dino
Energy loss
Electronic friction
Metal surfaces
Hot atoms and molecules
title_short Energy loss in gas-surface dynamics: Electron–hole pair and phonon excitation upon adsorbate relaxation
title_full Energy loss in gas-surface dynamics: Electron–hole pair and phonon excitation upon adsorbate relaxation
title_fullStr Energy loss in gas-surface dynamics: Electron–hole pair and phonon excitation upon adsorbate relaxation
title_full_unstemmed Energy loss in gas-surface dynamics: Electron–hole pair and phonon excitation upon adsorbate relaxation
title_sort Energy loss in gas-surface dynamics: Electron–hole pair and phonon excitation upon adsorbate relaxation
dc.creator.none.fl_str_mv Novko, Dino
Blanco-Rey, María
Juaristi Oliden, Joseba Iñaki
Alducin Ochoa, Maite
Alducin Ochoa, Maite
author Novko, Dino
author_facet Novko, Dino
Blanco-Rey, María
Juaristi Oliden, Joseba Iñaki
Alducin Ochoa, Maite
author_role author
author2 Blanco-Rey, María
Juaristi Oliden, Joseba Iñaki
Alducin Ochoa, Maite
author2_role author
author
author
dc.contributor.none.fl_str_mv Ministerio de Economía y Competitividad (España)
Eusko Jaurlaritza
Universidad del País Vasco
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Energy loss
Electronic friction
Metal surfaces
Hot atoms and molecules
topic Energy loss
Electronic friction
Metal surfaces
Hot atoms and molecules
description We study the effect of electron and phonon degrees of freedom on the relaxation dynamics of adsorption processes in gas-surface systems by using ab initio molecular dynamics that incorporates an electronic friction force (AIMDEF). As representative cases we have chosen three systems with different adsorption energies and adsorbate-to-surface atom mass ratios: H on Pd(1 0 0), N on Ag(1 1 1), and on Fe(1 1 0). We show, through inspection of the total energies and trajectories of the hot adsorbates on the surface, that electron–hole (e–h) pair excitations dominate relaxation of the light gas species, while the phonon channel is dominant for the heavy species. In the latter case e–h pairs become more important at the final thermalization stages.
publishDate 2016
dc.date.none.fl_str_mv 2016
2021
2021
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Postprint
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/244583
url http://hdl.handle.net/10261/244583
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2013-48286-C2-2-P
https://doi.org/10.1016/j.nimb.2016.02.031
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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