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Ab initio calculations of the electronic properties of the nickel oxide surface

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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. Barry
Department / Program: Physics
Discipline: Physics
Degree Granting Institution: University of Illinois at Urbana-Champaign
Degree: Ph.D.
Genre: Dissertation
Subject(s): ab initio nickel oxide surface Hartree-Fock 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
Type: Text
Language: English
Rights Information: Copyright 1982 John Myron Blaisdell
Date Available in IDEALS: 2011-06-13
Identifier in Online Catalog: 18305

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