Absence of isotope effects in the photo-induced desorption of CO from saturated Pd(111) at high laser fluence

Neural network-based potential energy surfaces are currently gaining relevance in the context of gas-solid dynamics. In this work, we use this methodology to theoretically explore femtosecond laser pulse induced desorption of CO from the Pd(111) surface with a coverage of 0.75 ML. We performed molec...

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Autores: Muzas, Alberto S., Serrano Jiménez, Alfredo, Ovčar, Juraj, Lončarić, Ivor, Alducin Ochoa, Maite, Juaristi Oliden, Joseba Iñaki
Tipo de documento: artigo
Estado:Versão publicada
Data de publicação:2022
País:España
Recursos:Consejo Superior de Investigaciones Científicas (CSIC)
Repositório:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/275107
Acesso em linha:http://hdl.handle.net/10261/275107
Access Level:Acceso aberto
Palavra-chave:Photo-induced desorption
Isotope effect
Carbon monoxide
Palladium surface
Neural networks
Langevin dynamics
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spelling Absence of isotope effects in the photo-induced desorption of CO from saturated Pd(111) at high laser fluenceMuzas, Alberto S.Serrano Jiménez, AlfredoOvčar, JurajLončarić, IvorAlducin Ochoa, MaiteJuaristi Oliden, Joseba IñakiPhoto-induced desorptionIsotope effectCarbon monoxidePalladium surfaceNeural networksLangevin dynamicsNeural network-based potential energy surfaces are currently gaining relevance in the context of gas-solid dynamics. In this work, we use this methodology to theoretically explore femtosecond laser pulse induced desorption of CO from the Pd(111) surface with a coverage of 0.75 ML. We performed molecular dynamics simulations in the high laser fluence regime on two different CO isotopes, 12C16O and 13C18O, in order to search for possible isotope effects affecting the photo-induced desorption. According to our findings, isotope effects of relevance do not appear in desorption probabilities once the whole process has finished after 50 ps. However, for those molecules desorbed with the highest translational kinetic energies, we obtain that 12C16O molecules are more vibrationally excited than 13C18O. This mostly happens as a consequence of the interaction of adsorbed CO with the laser-excited electrons in the substrate.The authors acknowledge financial support by the Gobierno Vasco-UPV/EHU Project No. IT1246-19, the Spanish Ministerio de Ciencia e Innovación [Grant No. PID2019-107396 GB-I00/AEI/10.13039/501100011033], and the Education Department of the Basque Government [IKUR strategic plan]. This work has been supported in part by Croatian Science Foundation under the project UIP-2020–02-5675.Peer reviewedElsevierEusko JaurlaritzaAgencia Estatal de Investigación (España)Ministerio de Ciencia, Innovación y Universidades (España)Croatian Science FoundationConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202220222022info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/275107reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-107396GB-I00https://doi.org/10.1016/j.chemphys.2022.111518Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2751072026-05-22T06:33:51Z
dc.title.none.fl_str_mv Absence of isotope effects in the photo-induced desorption of CO from saturated Pd(111) at high laser fluence
title Absence of isotope effects in the photo-induced desorption of CO from saturated Pd(111) at high laser fluence
spellingShingle Absence of isotope effects in the photo-induced desorption of CO from saturated Pd(111) at high laser fluence
Muzas, Alberto S.
Photo-induced desorption
Isotope effect
Carbon monoxide
Palladium surface
Neural networks
Langevin dynamics
title_short Absence of isotope effects in the photo-induced desorption of CO from saturated Pd(111) at high laser fluence
title_full Absence of isotope effects in the photo-induced desorption of CO from saturated Pd(111) at high laser fluence
title_fullStr Absence of isotope effects in the photo-induced desorption of CO from saturated Pd(111) at high laser fluence
title_full_unstemmed Absence of isotope effects in the photo-induced desorption of CO from saturated Pd(111) at high laser fluence
title_sort Absence of isotope effects in the photo-induced desorption of CO from saturated Pd(111) at high laser fluence
dc.creator.none.fl_str_mv Muzas, Alberto S.
Serrano Jiménez, Alfredo
Ovčar, Juraj
Lončarić, Ivor
Alducin Ochoa, Maite
Juaristi Oliden, Joseba Iñaki
author Muzas, Alberto S.
author_facet Muzas, Alberto S.
Serrano Jiménez, Alfredo
Ovčar, Juraj
Lončarić, Ivor
Alducin Ochoa, Maite
Juaristi Oliden, Joseba Iñaki
author_role author
author2 Serrano Jiménez, Alfredo
Ovčar, Juraj
Lončarić, Ivor
Alducin Ochoa, Maite
Juaristi Oliden, Joseba Iñaki
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv Eusko Jaurlaritza
Agencia Estatal de Investigación (España)
Ministerio de Ciencia, Innovación y Universidades (España)
Croatian Science Foundation
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Photo-induced desorption
Isotope effect
Carbon monoxide
Palladium surface
Neural networks
Langevin dynamics
topic Photo-induced desorption
Isotope effect
Carbon monoxide
Palladium surface
Neural networks
Langevin dynamics
description Neural network-based potential energy surfaces are currently gaining relevance in the context of gas-solid dynamics. In this work, we use this methodology to theoretically explore femtosecond laser pulse induced desorption of CO from the Pd(111) surface with a coverage of 0.75 ML. We performed molecular dynamics simulations in the high laser fluence regime on two different CO isotopes, 12C16O and 13C18O, in order to search for possible isotope effects affecting the photo-induced desorption. According to our findings, isotope effects of relevance do not appear in desorption probabilities once the whole process has finished after 50 ps. However, for those molecules desorbed with the highest translational kinetic energies, we obtain that 12C16O molecules are more vibrationally excited than 13C18O. This mostly happens as a consequence of the interaction of adsorbed CO with the laser-excited electrons in the substrate.
publishDate 2022
dc.date.none.fl_str_mv 2022
2022
2022
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/275107
url http://hdl.handle.net/10261/275107
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/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-107396GB-I00
https://doi.org/10.1016/j.chemphys.2022.111518
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 15,812429

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