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dc.contributor.advisorCrespos, Cedric
dc.contributor.advisorJuaristi Oliden, Joseba Iñaki
dc.contributor.authorPeña Torres, Alejandro
dc.date.accessioned2019-05-24T05:52:01Z
dc.date.available2019-05-24T05:52:01Z
dc.date.issued2018-12-10
dc.date.submitted2018-12-10
dc.identifier.urihttp://hdl.handle.net/10810/32943
dc.description124 p.es_ES
dc.description.abstractElementary processes at the gas-solid interface are of great interest in many scientific domains. This molecule-surface reactions play a key role in the study of: heterogeneous catalysis processes, plasma-wal interactions in the context of thermonuclear fusion or atmospheric re-entries technologies, chemistry of atmospheric media, astrochemistry, surface funcionalization, etc. ... The main goal of this thesis work is to analyse the dynamics of several processes that occur when N2 molecules collide with a W (100) surface. The N2/w system constitutes one of the most emblemathic benchmark system in the surface science field.Quasi-classical molecular dynamics are performed making use of a potential energy surface based on density functional theory calculations that include non-local interactions such as van der Waals forces. Among the reactive processes studied, we focus on the characterization of the dissoviative and non-dissociative adsorption, non-reactive scattering and Eley-Rideal recombination. The non-adiabaticity of the dynamics was accounted for by introducing energy disspation channels to surface phonons and electron-hole pair excitations in the simulations.es_ES
dc.language.isoenges_ES
dc.rightsinfo:eu-repo/semantics/openAccesses_ES
dc.rights.urihttp://creativecommons.org/licenses/by-nc/3.0/es/*
dc.subjectsurfaceses_ES
dc.subjectsuperficieses_ES
dc.titleContribution to the theoretical description of N2 dynamics on W(100).es_ES
dc.typeinfo:eu-repo/semantics/doctoralThesises_ES
dc.rights.holderAtribución-NoComercial 3.0 España*
dc.rights.holder(cc)2018 ALEJANDRO PEÑA TORRES (cc by-nc 4.0)
dc.identifier.studentID825551es_ES
dc.identifier.projectID18671es_ES
dc.departamentoesFísica de materialeses_ES
dc.departamentoeuMaterialen fisikaes_ES


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Atribución-NoComercial 3.0 España
Except where otherwise noted, this item's license is described as Atribución-NoComercial 3.0 España