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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)

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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
Discipline: Physics
Degree: Ph.D.
Genre: Dissertation
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
Type: Text
Language: English
URI: http://hdl.handle.net/2142/25343
Rights Information: Copyright 1984 Naoum Christodoulos Bacalis
Date Available in IDEALS: 2011-06-07
Identifier in Online Catalog: 826567
 

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