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dc.contributor.author
Martin Gondre, L.
dc.contributor.author
Bocan, Gisela Anahí
dc.contributor.author
Alducin, M.
dc.contributor.author
Juaristi, J. I.
dc.contributor.author
Díez Muiño, R.
dc.date.available
2017-01-09T21:20:43Z
dc.date.issued
2012-03
dc.identifier.citation
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
dc.identifier.issn
2210-271X
dc.identifier.uri
http://hdl.handle.net/11336/11016
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject
Gas/Surface Dynamics
dc.subject
Non-Adiabatic Effects
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Density Functional Theory
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Física de los Materiales Condensados
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Energy dissipation channels in the adsorption of N on Ag(111)
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-01-06T20:01:54Z
dc.journal.volume
990
dc.journal.pagination
126-131
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Nueva York
dc.description.fil
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
dc.description.fil
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
dc.description.fil
Fil: Alducin, M.. Donostia International Physics Center, España; . Consejo Superior de Investigaciones Científicas; España. Universidad del País Vasco. Centro de Física de Materiales; España
dc.description.fil
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
dc.description.fil
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
dc.journal.title
Computational and Theoretical Chemistry
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S2210271X12001466
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.comptc.2012.03.009
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