聚对苯硫醚掺杂前后的能带结构与导电性的从头计算研究  

Studies on Electronic Structure and Conducting Properties of PPS and Doped PBT

作　　者：曹阳[1] 滕有西 冯建文[1] 张干兵[1] 陈文建[2] 陈良进[3] 

机构地区：[1]苏州大学化学系,苏州215006 [2]扬州大学师范学院化学系,扬州225002 [3]美国波士顿大学化学系

出　　处：《化学学报》1996年第1期21-26,共6页Acta Chimica Sinica

基　　金：国家自然科学基金资助项目

摘　　要：本文采用LCAO-CO/SCF ab initio方法计算了聚对苯硫醚掺杂前后的能带结构、电荷分布等.由此探讨了聚对苯硫醚可能的导电机理,定量地研究了其结构与导电性的关系.In the present paper, ab initio crystal orbital calculations with minimum basis sets are performed to investigate the relation between the electronic band structure and the conduction properties of poly(p - penylene sulfide) PPS and its derivative poly(benzothiophene)PBT yielded by highly doping with strong electron acceptors, such as AsF5. Our calculation results, herein, have explained quite well the previous experimental results.

关 键 词：能带结构 聚对苯硫醚 导电性 量子化学计算 

分 类 号：O621.13[理学—有机化学]