Ab initio selfconsistent field linear combination of atomic orbitals band structures of infinite TCNQ and TTF stacks

Abstract

Ab initio SCF LCAO crystal orbital calculations have been performed for infinite neutral TCNQ and TTF stacks. The width of the conduction band of poly(TCNQ) is 1.17 eV and the width of the valence band of poly(TTF) is 0.30 eV. The positions of the conduction band of poly(TCNQ) and of the valence band of poly(TTF) favor more charge transfer than the LEMO and HOMO levels of a single TCNQ and TTF molecule, respectively.