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Kunz, A.B. Blaisdell, John Myron 2011-06-13T16:57:07Z 2011-06-13T16:57:07Z 10000-01-01 1982 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 18305 http://hdl.handle.net/2142/25400 en Copyright 1982 John Myron Blaisdell ab initio nickel oxide surface Hartree-Fock electronic properties Ab initio calculations of the electronic properties of the nickel oxide surface Dissertation / Thesis text Physics Physics University of Illinois at Urbana-Champaign Dissertation Ph.D.