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A Predictive Molecular Orbital Theory Applied to Defects and Structures of Transition Metal Oxides

  • Alfred B. Anderson
  • Robin W. Grimes
  • Arthur H. Heuer
Part of the NATO ASI Series book series (NSSB, volume 129)

Abstract

A quantum chemical approach for determining defect structures in cation-deficient transition metal monoxides is described. The method employs molecular orbital electronic energies for cations and anions in nearest-neighbor coordinations and adds to them interatomic pair-wise repulsion energies. Using this approach, zinc-blende structure extended defect clusters composed of 4:1 cluster building blocks are found to be most stable in Fe1-xO. These clusters account for the observed P′ and P″ phases in the iron oxide. The theory predicts that isolated cation vacancies with no clustering are most stable in Ni1-xO, in agreement with conductivity and diffusion data in the literature. For Co1-xO the experimental situation is unclear, and our theory suggests that small, but not extended, 4:1 defect clusters may form.

Keywords

Cobaltous Oxide Internuclear Distance Defect Cluster Tetrahedral Interstice Bond Charge 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Plenum Press, New York 1985

Authors and Affiliations

  • Alfred B. Anderson
    • 1
    • 2
  • Robin W. Grimes
    • 1
  • Arthur H. Heuer
    • 2
  1. 1.Department of Metallurgy and Materials ScienceCase Western Reserve UniversityClevelandUSA
  2. 2.Department of ChemistryUK

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