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Title:Ab initio calculations of the electronic properties of the nickel oxide surface
Author(s):Blaisdell, John Myron
Doctoral Committee Chair(s):Kunz, A. B.
Department / Program:Physics
Degree Granting Institution:University of Illinois at Urbana-Champaign
Subject(s):ab initio
nickel oxide surface
electronic properties
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.
Issue Date:1982
Genre:Dissertation / Thesis
Rights Information:Copyright 1982 John Myron Blaisdell
Date Available in IDEALS:2011-06-13
Identifier in Online Catalog:18305

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