{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/25400"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/25400","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"Ab initio calculations of the electronic properties of the nickel oxide surface","abstract":"Self-consistent unrestricted Hartree-Fock calculations are presented for the adsorption of atomic oxygen onto the nickel oxide (100) surface. The perfect surface is shown to be non-reactive, but enhanced binding is found for vacancy sites in the first two atomic layers. Of particular interest are a first layer cation vacancy and a second layer anion vacancy. Various charge states are examined and charge transfers between adsorbate and surface are noted. A calculation for molecular oxygen in the neighborhood of a second layer anion vacancy is also presented. O2 is found to bind to the surface less strongly than atomic oxygen and accordingly a dissociation site is postulated. Analysis of the character of the electrons on the transition metal atom indicates that bonding is localized in the s-and p-character electrons rather than in the d-electrons as has been suggested previously.","abstract_html":"Self-consistent unrestricted Hartree-Fock calculations are presented for the adsorption of atomic oxygen onto the nickel oxide (100) surface. The perfect surface is shown to be non-reactive, but enhanced binding is found for vacancy sites in the first two atomic layers. Of particular interest are a first layer cation vacancy and a second layer anion vacancy. Various charge states are examined and charge transfers between adsorbate and surface are noted. A calculation for molecular oxygen in the neighborhood of a second layer anion vacancy is also presented. O2 is found to bind to the surface less strongly than atomic oxygen and accordingly a dissociation site is postulated. Analysis of the character of the electrons on the transition metal atom indicates that bonding is localized in the s-and p-character electrons rather than in the d-electrons as has been suggested previously.","abstract_has_math":false,"creators":["Blaisdell, John Myron"],"institution":"University of Illinois at Urbana-Champaign","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":"2011-06-13T16:57:07Z","date_published":"2011-06-13T16:57:07Z","updated_at":"2026-07-22T22:25:24Z","subjects":["ab initio","nickel oxide surface","Hartree-Fock","electronic properties"],"languages":["en"],"rights":["Copyright 1982 John Myron Blaisdell"],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["18305"],"render_values":[{"text":"18305","href":null,"code":true}]}]},"links":{"outbound_url":"http://hdl.handle.net/2142/25400","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":["Blaisdell, John Myron"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2011-06-13T16:57:07Z","10000-01-01","1982"]},{"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."]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["University of Illinois at Urbana-Champaign"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["ab initio","nickel oxide surface","Hartree-Fock","electronic properties"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en"]},{"key":"dc:rights","label":"Dc Rights","values":["Copyright 1982 John Myron Blaisdell"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["18305","http://hdl.handle.net/2142/25400"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Self-consistent unrestricted Hartree-Fock calculations are presented for the adsorption of atomic oxygen onto the nickel oxide (100) surface. The perfect surface is shown to be non-reactive, but enhanced binding is found for vacancy sites in the first two atomic layers. Of particular interest are a first layer cation vacancy and a second layer anion vacancy. Various charge states are examined and charge transfers between adsorbate and surface are noted. A calculation for molecular oxygen in the neighborhood of a second layer anion vacancy is also presented. O2 is found to bind to the surface less strongly than atomic oxygen and accordingly a dissociation site is postulated. Analysis of the character of the electrons on the transition metal atom indicates that bonding is localized in the s-and p-character electrons rather than in the d-electrons as has been suggested previously.","Submitted by Carolyn Mead (cmead2@illinois.edu) on 2011-06-13T16:57:07Z No. of bitstreams: 1 1982_blaisdell.pdf: 2492178 bytes, checksum: c70dac8a7bd4194f4a00fa955997f5e3 (MD5)","Made available in DSpace on 2011-06-13T16:57:07Z (GMT). No. of bitstreams: 1 1982_blaisdell.pdf: 2492178 bytes, checksum: c70dac8a7bd4194f4a00fa955997f5e3 (MD5) Previous issue date: 1982","Restriction data tranferred 2014-07-01T11:15:19-05:00 Original Data Group with Access UIUC Users [automated] Release Date: none Reason: Thesis","Item marked as restricted to the 'UIUC Users [automated]' Group (id=2) by Carolyn Mead (cmead2@illinois.edu) on 2011-06-13T16:57:07Z Item is restricted indefinitely.","Thesis","U of I Only"]},{"key":"dc:title","label":"Title","values":["Ab initio calculations of the electronic properties of the nickel oxide surface"]}]}],"canonical_facts":{"dc:contributor":["Kunz, A.B."],"dc:creator":["Blaisdell, John Myron"],"dc:date":["2011-06-13T16:57:07Z","10000-01-01","1982"],"dc:description":["Self-consistent unrestricted Hartree-Fock calculations are presented for the adsorption of atomic oxygen onto the nickel oxide (100) surface. The perfect surface is shown to be non-reactive, but enhanced binding is found for vacancy sites in the first two atomic layers. Of particular interest are a first layer cation vacancy and a second layer anion vacancy. Various charge states are examined and charge transfers between adsorbate and surface are noted. A calculation for molecular oxygen in the neighborhood of a second layer anion vacancy is also presented. O2 is found to bind to the surface less strongly than atomic oxygen and accordingly a dissociation site is postulated. Analysis of the character of the electrons on the transition metal atom indicates that bonding is localized in the s-and p-character electrons rather than in the d-electrons as has been suggested previously.","Submitted by Carolyn Mead (cmead2@illinois.edu) on 2011-06-13T16:57:07Z No. of bitstreams: 1 1982_blaisdell.pdf: 2492178 bytes, checksum: c70dac8a7bd4194f4a00fa955997f5e3 (MD5)","Made available in DSpace on 2011-06-13T16:57:07Z (GMT). No. of bitstreams: 1 1982_blaisdell.pdf: 2492178 bytes, checksum: c70dac8a7bd4194f4a00fa955997f5e3 (MD5) Previous issue date: 1982","Restriction data tranferred 2014-07-01T11:15:19-05:00 Original Data Group with Access UIUC Users [automated] Release Date: none Reason: Thesis","Item marked as restricted to the 'UIUC Users [automated]' Group (id=2) by Carolyn Mead (cmead2@illinois.edu) on 2011-06-13T16:57:07Z Item is restricted indefinitely.","Thesis","U of I Only"],"dc:identifier":["18305","http://hdl.handle.net/2142/25400"],"dc:language":["en"],"dc:rights":["Copyright 1982 John Myron Blaisdell"],"dc:subject":["ab initio","nickel oxide surface","Hartree-Fock","electronic properties"],"dc:title":["Ab initio calculations of the electronic properties of the nickel oxide surface"],"dc:type":["Dissertation / Thesis","text"],"thesis:degree_discipline":["Physics"],"thesis:degree_level":["Dissertation"],"thesis:degree_name":["Ph.D."],"thesis:institution_name":["University of Illinois at Urbana-Champaign"]},"updated_at":"2026-07-22T22:25:24Z"}