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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 16, Number 4
BKCSDE 16(4)
April 20, 1995

Title	A Theoretical Study on the Electronic Structures of MOCl (M=Ti, V and Fe) and Their Relationship with Physical Properties
Author	Sang-Ho Kim, Jun-Kun Kang, Sungu Hwang, Hojing Kim*
Keywords
Abstract	In order to find out the relationship between electronic structures of metal oxychlorides (MOCl) and their physicochemical properties, we have carried out the tight-binding band electronic structure calculations with Extended Huckel (EH) method for TiOCl, VOCl and FeOCl. The relative contribution of metal atom to DOS at Fermi level increases in the order of Ti, V and Fe, which is parallel to the reactivities of MOCl toward guest species. The M2+ ion plays a crucial role in the electric conductivity of MOCl and its intercalation compounds. Hopping conduction theory is applied to explain the increase of conductivity after intercalation.
Page	299 - 304
Full Text	PDF

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