摘要
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。
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 ,and makd the coupling function of interchains increase. The calculated results are in acco rdandc with those of the experiments
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1999年第9期1438-1441,共4页
Chemical Journal of Chinese Universities
基金
国家"九.五计划"攻关项目资助
关键词
反式
聚乙炔
掺杂
各向异性
溴
碘
导电性
trans-Polyacetylene,Doping,Anisotropy, Two-dimension energy bend
