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| | The two-dimensional band structures of high oriented undoped and iodine-doped trans-polyacetylenes are calculated by using the semiempirical EHMO/CO quantum chemical method, and the electronic ansotropies of them are discussed. The results show that the ratio between the conductivity in the direction parallel to the molecular chain and the conductivity in the direction perpendicular to the molecular chain (σ_〃/σ_1) depends upon the valence band widthes and the conduction band widthes in the two directions. ... | | 本文应用量子化学EHMO/CO方法计算了高取向反式聚乙炔及其碘掺杂物的二维能带结构,并以此为依据讨论了它们导电性能的各向异性.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价带宽和导带宽的大小.碘掺杂后σ_■/σ_⊥下降,其原因是链间耦合增强的结果.这也使掺杂后的反式聚乙炔成为链间相互作用微弱的三维体系.计算结果与实验结果较好地吻合. | | 文摘来源 | | The two-dimensional energy-band structures of highly oriented undoped and iodine-doped cis-polyacetylene are calculated by EHMO/CO method in this paper, and their electronic anisotropies are discussed. The ratio between the conductivity in the direction parallel to the molecular chain and that in the direction perpendicular to the molecular chain (σ∥/σ⊥) depends on the ratio between the valence band widths and the conduction band widths in the two directions. The σ∥/σ⊥ decreases after iodine-doping as a res... | | 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. | | 文摘来源 | | According to electron band structures theories, we use EHMO/CO program package tocalculate two-dimension electron band structures of trans-polyacetylene doped with iodine and bromine and analyse their anisotropies of electrical conductivities. The conductivity ratio of parallel with and perpendicular to molecular chains changes with the energy gap and band width in these two directions. The ratio σdecrases when plyaceyleng is doped, because the dopants set up a floatin bridge between two neighbour chains ,a... | | 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 | | 文摘来源 | |   | | << 更多相关文摘 |
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