Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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An Extended $H\ddot{u}ckel$ Study of Two Dimensional Layered Compound: FeOCl

  • Kim, Sang Ho (Department of Chemistry, Seoul National University) ;
  • Kim Hojing (Research Institute of Molecular Science, Seoul National University)
  • Published : 1993.02.20
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Abstract

The electronic structure of two dimensional layered compound, FeOCl, is studied with the band model and the cluster model approximation employing Extended-Huckel (EH) method. We examine the effects of intercalation (e.g., localization of transferred electron, conductivity increase). FeOCl has the electronic structure typical for layered compounds as expected. For FeOCl-$Li_{1/2}$ system, the charge transfer from Li to the FeOCl lattice occurs, and electrons are built up almost exclusively on Fe atoms. The partially filled band of FeOCl-$Li_{1/2}$ complex is responsible for the increase in conductivity.

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