Equilibrium Geometries, Reaction Pathways, and Electronic Structures of Ethanol Adsorbed on the Si (111) Surface

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dc.creatorGavrilenko, A. V.
dc.creatorBonner, C. E.
dc.creatorGavrilenko, V. I.
dc.date2008-02-08
dc.date.accessioned2026-07-07T09:19:33Z
dc.date.available2026-07-07T09:19:33Z
dc.descriptionEquilibrium atomic configurations and electron energy structure of ethanol adsorbed on the Si (111) surface are studied by the first-principles density functional theory. Geometry optimization is performed by the total energy minimization method. Several equilibrium atomic configurations of ethanol, both undissociated and dissociated, on the Si (111) surface are found. Reaction pathways and predicted transition states are discussed in comparison with available experimental data in terms of the feasibility of the reactions occurring. Analysis of atom and orbital resolved projected density of states indicate substantial modifications of the Si surface valence and conduction bands due to the adsorption of ethanol affecting the electrical properties of the surface.
dc.description8 pages, 5 figures, submitted to Physical Review B
dc.identifierhttps://arxiv.org/abs/0802.1092
dc.identifierhttp://arxiv.org/abs/0802.1092
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/154430
dc.subjectComputational Physics
dc.subjectChemical Physics
dc.titleEquilibrium Geometries, Reaction Pathways, and Electronic Structures of Ethanol Adsorbed on the Si (111) Surface
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