Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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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]

  • Koo, Hyun-Joo (Department of Chemistry and Research Institute of Basic Science, Kyung Hee University) ;
  • WhangBo, Myung-Hwan (Department of Chemistry, North Carolina State University)
  • Published : 2007.02.20
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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.

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References

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