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根据固体能带理论,用EHMO/CO方法,计算了高取向反式聚乙炔及溴和碘掺杂态的二维能带结构,讨论了其导电性能的各向异性.研究表明,平行和垂直于分子链方向的电导率之比(σ
According to the theory of solid energy band, the two-dimensional energy band structure of highly-oriented trans-polyacetylene and bromine and iodine doping states was calculated by EHMO / CO method. The anisotropy of conductivity was discussed. Studies have shown that the conductivity parallel and perpendicular to the direction of the molecular chain ratio (σ