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Kunz, A.B. Bacalis, Naoum Christodoulos 2011-06-07T17:55:00Z 2011-06-07T17:55:00Z 10000-01-01 1984 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. Submitted by Carolyn Mead (cmead2@illinois.edu) on 2011-06-07T17:55:00Z No. of bitstreams: 1 1984_bacalis.pdf: 2634572 bytes, checksum: e160522193237187cb12bb08c19bf069 (MD5) Made available in DSpace on 2011-06-07T17:55:00Z (GMT). No. of bitstreams: 1 1984_bacalis.pdf: 2634572 bytes, checksum: e160522193237187cb12bb08c19bf069 (MD5) Previous issue date: 1984 Item marked as restricted to the 'UIUC Users [automated]' Group (id=2) by Carolyn Mead (cmead2@illinois.edu) on 2011-06-07T17:55:00Z Item is restricted indefinitely. Restriction data tranferred 2014-07-01T11:13:33-05:00 Original Data Group with Access UIUC Users [automated] Release Date: none Reason: Thesis Thesis U of I Only 826567 http://hdl.handle.net/2142/25343 en Copyright 1984 Naoum Christodoulos Bacalis oxidation states of copper ab initio Hartree-Fock approximation 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) Dissertation / Thesis text Physics Physics University of Illinois at Urbana-Champaign Dissertation Ph.D.