摘要
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 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 result of the increase in interchain coupling. The results are in good agreement with experimental ones.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1993年第12期1725-1728,共4页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
关键词
能带
电导率
各向异性
聚乙炔
Enengy-band, Conductivity, Anisotropy, EHMO/CO