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dc.contributor.author
Nosir, M. A.
dc.contributor.author
Martin Gondre, L.
dc.contributor.author
Bocan, Gisela Anahí
dc.contributor.author
Díez Muiño, R.
dc.date.available
2018-01-09T19:56:32Z
dc.date.issued
2017-08
dc.identifier.citation
Nosir, M. A.; Martin Gondre, L.; Bocan, Gisela Anahí; Díez Muiño, R.; Dissociative adsorption dynamics of nitrogen on a Fe(111) surface; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 19; 36; 8-2017; 24626-24635
dc.identifier.issn
1463-9076
dc.identifier.uri
http://hdl.handle.net/11336/32723
dc.description.abstract
We study the dissociative adsorption dynamics of N2 on clean bcc Fe(111) surfaces. We base our theoretical analysis on a multidimensional potential energy surface built from density functional theory. The dissociative sticking probability is computed by means of quasi-classical trajectory calculations. For normal incidence and impact energies of the order of a few eV, our theoretical results agree well with existing experimental values. For these energies, the dynamics of the dissociated molecules shows that dissociation is a direct process that follows narrow paths in the multidimensional space. For lower energies of the beam, this direct process is not enough to explain the measured values. A better agreement with the experiment is obtained if we increase the surface temperature to promote the transfer to dissociation of molecules previously trapped. Most of the molecules dissociate very close to the Fe(111) third layer atoms and with an orientation parallel to the surface. A comparison between the dissociation of N2 on Fe(111) and Fe(110) highlights the role of the different energy barriers in both surfaces.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Moleculardynamics
dc.subject
N2/Fe(111)
dc.subject
Dissociativeadsorption
dc.subject
Potentialenergysurface
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Astronomía
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Dissociative adsorption dynamics of nitrogen on a Fe(111) surface
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-12-15T14:32:56Z
dc.journal.volume
19
dc.journal.number
36
dc.journal.pagination
24626-24635
dc.journal.pais
Reino Unido
dc.description.fil
Fil: Nosir, M. A.. Centro de Física de Materiales ; España. Donostia International Physics Center ; España
dc.description.fil
Fil: Martin Gondre, L.. Institut UTINAM ; Francia
dc.description.fil
Fil: Bocan, Gisela Anahí. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Díez Muiño, R.. Centro de Física de Materiales ; España. Donostia International Physics Center ; España
dc.journal.title
Physical Chemistry Chemical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1039/c7cp03701e
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2017/CP/C7CP03701E#!divAbstract
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