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用EHMO/CO方法计算了高取向顺式聚乙炔及其碘掺杂物的二维能带结构,并据此讨论了它们导电性能的各向异性问题,结果表明平行于分子链方向的电导率与垂直于该方向的电导率之比(σ‖/σ⊥)取决于这两个方向上的价带宽和导带宽.碘掺杂后σ‖/σ⊥下降的原因是链间耦合增加.碘掺杂后的顺式聚乙炔是一个键间相互作用微弱的二维或三维体系.计算结果与实验结果较好地吻合.
The two-dimensional energy band structures of highly oriented cis-polyacetylene and its iodine dopants were calculated by EHMO / CO method and the anisotropy of their conductivity was discussed. The results show that the conductivity parallel to the molecular chain The ratio (σ∥ / σ⊥) to the conductivity perpendicular to this direction depends on the valence band width and the conduction band width in both directions. The reason for the decrease in σ∥ / σ⊥ after Iodine doping is due to the increase in inter-chain coupling. The doped cis-polyacetylene is a two-dimensional or three-dimensional system with weak interaction between bonds.The calculated results are in good agreement with the experimental results.