Ab initio calculations of the electronic properties of the nickel oxide surface
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1982_blaisdell |
| 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 |
| URI: | http://hdl.handle.net/2142/25400 |
| Rights Information: | Copyright 1982 John Myron Blaisdell |
| Date Available in IDEALS: | 2011-06-13 |
| Identifier in Online Catalog: | 18305 |
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This item appears in the following Collection(s)
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Dissertations and Theses - Physics
Dissertations in Physics -
Graduate Theses and Dissertations at Illinois
Graduate Theses and Dissertations at Illinois
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