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)
Bacalis, Naoum Christodoulos
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https://hdl.handle.net/2142/25343
Description
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
Issue Date
1984
Doctoral Committee Chair(s)
Kunz, A.B.
Department of Study
Physics
Discipline
Physics
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
oxidation states of copper
ab initio
Hartree-Fock approximation
Language
en
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.
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