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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 28, Number 2
BKCSDE 28(2)
February 20, 2007 

 
Title
Tight-binding Electronic Structure Study of the β'- and β''-Phases of the Organic Conducting Salts (BEDT-TTF)2[(IBr2)0.2(BrICl)0.1(ICl2)0.7]
Author
Hyun-Joo Koo*, Myung-Hwan Whangbo*
Keywords
Organic conducting salt, BEDT-TTF, Electronic structure calculations, HOMO-HOMO interaction energy
Abstract
The electronic structures of the new organic conducting salts, the β'- and β''-phases of (BEDT-TTF)2[(IBr2)0.2(BrICl)0.1(ICl2)0.7], were examined by calculating their electronic band structures, Fermi surfaces and HOMO-HOMO interaction energies using the extended Huckel tight binding method. On the basis of these calculations, we probed why the β'-phase is semiconducting while the β ''-phase is metallic.
Page
241 - 245
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