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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 14, Number 1
BKCSDE 14(1)
January 20, 1993 

An Extended Huckel Study of Two Dimensional Layered Compound : FeOCl
Sang-Ho Kim, Hojing Kim*
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-Li1/2 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-Li1/2 complex is responsible for the increase in conductivity.
132 - 137
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