Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Electronic Structure of Oxygen in the Defective Nickel Monoxide

  • Published : 19950200
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Abstract

The band structure of nickel monoxide having a cation defect rock salt structure is calculated by means of the tight-binding extended Huckel method. The calculation is also made for the net charge, the DOS, the COOP, the electron density of the constituent atoms, and the O 1s binding energy shift when one of the adjacent nickel atoms is defected. It is found that the band gap near the Γ direction on the Brillouin zone is about 0.2 eV, and that all of the properties calculated including the electronic structure of the oxygen atom are more effectively affected by the surface defect than the inside one. The core O 1s binding energy shift is calculated by the use of valence potential method and the results are very satisfactory in comparison with the XPS experimental findings.

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  1. Controlling the redox properties of nickel in NiO/ZrO2 catalysts synthesized by sol-gel vol.8, pp.16, 1995, https://doi.org/10.1039/c8cy01259h