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Ab initio extended muffin-tin orbital calculations are presented for trans-polyacetylene heavily doped with AsF₅, AsF₆, SbF₆, or PF₆. For the hexafluoride dopants, AsF₆ and SuF₆, hybridization of metal s states with polymer π states produces a partly filled metallic band. This provides a band model of metallic conductivity within and between chains consistent with anisotropic electric conductivity. This model should also apply to other doped conjugated polymers.
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Kasowski et al. (1980) studied this question.
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