Abstract
Abstract The band structure of the one-dimensional (1D) tetrathiotetracene (TTT) system 1 has been studied in the framework of a semiempirical INDO (intermediate neglect of differential overlap) crystal orbital approach based on the tight-binding approximation. The unoxidized TTT polymer is an insulator with a forbidden band gap of 4.42 eV. The width of the valence band amounts to 1.87 eV and is in remarkable agreement with experimentally deduced values. The “correlation strength” in 1 is analyzed by means of the convenient Hubbard parameter U/4t (U: on-site repulsion, 4t: band width); the calculated U/4t ratio is both far from the “atomic limit” U/4t→∞ and the tight-bonding regime U/4t→0. The computational results are compared with available experimental data.
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