Ab initio selfconsistent field linear combination of atomic orbitals band structures of infinite TCNQ and TTF stacks
作者： S. Suhai , J. Ladik
DOI: 10.1016/0375-9601(80)90623-4
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摘要: Abstract Ab initio SCF LCAO crystal orbital calculations have been performed for infinite neutral TCNQ and TTF stacks. The width of the conduction band poly(TCNQ) is 1.17 eV valence poly(TTF) 0.30 eV. positions favor more charge transfer than LEMO HOMO levels a single molecule, respectively.
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