title: Ethanol adsorption on the Si (111) surface: first principles study.
abstract: Equilibrium 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. Equilibrium atomic geometries of ethanol, both undissociated and dissociated, on the Si (111) surface are found and analysed. 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 indicates substantial modifications of the Si surface valence and conduction electron bands due to the adsorption of ethanol affecting the electronic properties of the surface.
authors.affiliation: Center for Materials Research, Norfolk State University, 700 Park Ave., Norfolk, Virginia 23504, USA.
authors.forename: Alexander V
authors.initials: AV
authors.lastname: Gavrilenko
authors.forename: Carl E
authors.initials: CE
authors.lastname: Bonner
authors.forename: Vladimir I
authors.initials: VI
authors.lastname: Gavrilenko
mesh_terms: D000327:Adsorption; D000431:Ethanol / Q000737:chemistry*; D011789:Quantum Theory; D012825:Silicon / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D000431:Ethanol; D012825:Silicon