摘要
本文用量子化学半经验 EHMO—CO 方法计算了含氮五员双杂环高聚物本征态掺杂态的能带结构及净电荷、净π电荷分布。解释了实验测得的三种高聚物导电性强弱。提出了在 P 型掺杂剂作用下三种高聚物的导电机理。
The energy band structures of including “N”condensed five-membered bi-heterocyclic polymers have been calculated in pristine and doping state by quantum chemistry semi-empirical EHMO-CO method,and obtained the distribution of net charge and net π charge.In the light of the result,the author explained the order of experimental conduc- tivity of the polymers,and advanced the conduct mechanism of doping polymers in p-type doping reagent.
基金
国家自然科学基金
