Investigation of the electronic structure of the TCNQ-TTF system: II. All-valence-electron band structures of infinite TCNQ and TTF chains
作者： A. Karpfen , J. Ladik , G. Stollhoff , P. Fulde
DOI: 10.1016/0301-0104(75)80110-8
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摘要: Abstract We present in this paper energy band calculations for infinite chains of TCNQ, TCNQ2−, TTI and TTI−2+ molecules by applying the CNDO/2 and, where possible, MINDO/2 crystal orbital method. Different stacking distances were chosen. 1 or reasons comparison we have also computed corresponding TCNL chains. According to our findings poly (TCNQ) has a broad conduction (≈0.6 eV) narrow valence 1≈0.06 while (TTl) band. The same holds true bands (TCNQ2-) (TTl2+). give arguments that those apply interesting case (TCNQ−) (TTI−+).
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