{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/25343"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/25343","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"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)","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.","abstract_html":"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.","abstract_has_math":false,"creators":["Bacalis, Naoum Christodoulos"],"institution":null,"degree_name":"Ph.D.","degree_level":"Dissertation","degree_discipline":"Physics","degree_department":null,"school":null,"contributors":["Kunz, A.B."],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2011,"date_issued":"2011-06-07T17:55:00Z","date_published":"2011-06-07T17:55:00Z","updated_at":"2026-07-22T22:25:24Z","subjects":["oxidation states of copper","ab initio","Hartree-Fock approximation"],"languages":["en"],"rights":["Copyright 1984 Naoum Christodoulos Bacalis"],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["826567"],"render_values":[{"text":"826567","href":null,"code":true}]}]},"links":{"outbound_url":"http://hdl.handle.net/2142/25343","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Kunz, A.B."]},{"key":"dc:creator","label":"Author","values":["Bacalis, Naoum Christodoulos"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2011-06-07T17:55:00Z","10000-01-01","1984"]},{"key":"dc:type","label":"Dc Type","values":["Dissertation / Thesis","text"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Physics"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Dissertation"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Ph.D."]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["oxidation states of copper","ab initio","Hartree-Fock approximation"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en"]},{"key":"dc:rights","label":"Dc Rights","values":["Copyright 1984 Naoum Christodoulos Bacalis"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["826567","http://hdl.handle.net/2142/25343"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["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"]},{"key":"dc:title","label":"Title","values":["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)"]}]}],"canonical_facts":{"dc:contributor":["Kunz, A.B."],"dc:creator":["Bacalis, Naoum Christodoulos"],"dc:date":["2011-06-07T17:55:00Z","10000-01-01","1984"],"dc:description":["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"],"dc:identifier":["826567","http://hdl.handle.net/2142/25343"],"dc:language":["en"],"dc:rights":["Copyright 1984 Naoum Christodoulos Bacalis"],"dc:subject":["oxidation states of copper","ab initio","Hartree-Fock approximation"],"dc: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)"],"dc:type":["Dissertation / Thesis","text"],"thesis:degree_discipline":["Physics"],"thesis:degree_level":["Dissertation"],"thesis:degree_name":["Ph.D."]},"updated_at":"2026-07-22T22:25:24Z"}