Ab initio calculations of the electronic properties of the nickel oxide surface
Blaisdell, John Myron
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https://hdl.handle.net/2142/25400
Description
Title
Ab initio calculations of the electronic properties of the nickel oxide surface
Author(s)
Blaisdell, John Myron
Issue Date
1982
Doctoral Committee Chair(s)
Kunz, A.B.
Department of Study
Physics
Discipline
Physics
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
ab initio
nickel oxide surface
Hartree-Fock
electronic properties
Language
en
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.
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