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Title:Oxidation states of copper on the (001) magnesium oxide surface, and the adsorption of hydrogen, oxygen and carbon monoxide atop copper on the (001) magnesium oxide surface (an ab-initio cluster calculation in the Hartree-Fock approximation)
Author(s):Bacalis, Naoum Christodoulos
Doctoral Committee Chair(s):Kunz, A. B.
Department / Program:Physics
Subject(s):oxidation states of copper
ab initio
Hartree-Fock approximation
Abstract:The oxidation states of Cu on the (001) MgO surface have been studied with an Ab-Initio cluster (S-atoms-plus-charge-array) calculation in the Hartree-Fock approximation, for two cases: (i) Cu above a surface oxygen, and (ii) Cu in a surface Mg-vacancy. Cu binds slightly atop oxygen with a bind~ng energy comparable to room temperature. Above a Mg-vacancy it binds strongly with binding energy of about 9 eV, and it stays stably at about 1 Bohr above the surface as a Cu++ ion: A Cu atom donates 2 electrons to empty antibonding surface orbitals of the surrounding surface oxygens. A Cu+ ion donates one electron to similar surface orbital. A Cu++ cannot stay stably in a Mg-vacancy.
Issue Date:1984
Genre:Dissertation / Thesis
Rights Information:Copyright 1984 Naoum Christodoulos Bacalis
Date Available in IDEALS:2011-06-07
Identifier in Online Catalog:826567

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