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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
2018-08-31T19:11:59Z
dc.date.issued
2017-02
dc.identifier.citation
Nosir, M. A.; Martin Gondre, L.; Bocan, Gisela Anahí; Díez Muiño, R.; Adsorption dynamics of molecular nitrogen at an Fe(111) surface; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 19; 10; 2-2017; 7370-7379
dc.identifier.issn
1463-9076
dc.identifier.uri
http://hdl.handle.net/11336/57939
dc.description.abstract
We present an extensive theoretical study of N2 adsorption mechanisms on an Fe(111) surface. We combine the static analysis of a six-dimensional potential energy surface (6D-PES), based on ab initio density functional theory (DFT) calculations for the system, with quasi-classical trajectory (QCT) calculations to simulate the adsorption dynamics. There are four molecular adsorption states, usually called γ, δ, α, and ε, arising from our DFT calculations. We find that N2 adsorption in the γ-state is non-activated, while the threshold energy is associated with the entrance channel for the other three adsorption states. Our QCT calculations confirm that there are activated and nonactivated paths for the adsorption of N2 on the Fe(111) surface, which is in agreement with previous experimental investigations. Molecular dynamics at a surface temperature Ts = 300 K and impact energies Ei in the 0-5 eV range show the relative occupancy of the γ, δ, α, and ε states. The δ-state, however, is only marginally populated despite its adsorption energy being very similar to that of the γ-state. Our QCT calculations trace the dependence of molecular trapping on the surface temperature Ts and initial impact energy Ei and quantify the rates of the different competitive channels that eventually lead to molecular adsorption.
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
Surfaces
dc.subject
N2/Fe(111)
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Adsorption
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Dynamics
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Astronomía
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Adsorption dynamics of molecular nitrogen at an 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
2018-08-31T14:08:32Z
dc.journal.volume
19
dc.journal.number
10
dc.journal.pagination
7370-7379
dc.journal.pais
Reino Unido
dc.journal.ciudad
Cambridge
dc.description.fil
Fil: Nosir, M. A.. Consejo Superior de Investigaciones Científicas; España. Donostia International Physics Center; España
dc.description.fil
Fil: Martin Gondre, L.. Université Bourgogne Franche; 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.. Consejo Superior de Investigaciones Científicas; España. Donostia International Physics Center; España
dc.journal.title
Physical Chemistry Chemical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1039/c6cp07174k
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2017/CP/C6CP07174K
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