摘要
本文通过聚(o^-,m^-)甲苯胺本征态及掺杂态共五种模型电子能带的计算,讨论了聚(o^-,m^-)甲苯胺的导电机制,认为聚甲苯胺中主要的载流子为共振的极化子。在计算中将聚甲苯胺视为准一维体系,采用EHMO-CO半经验计算方法。
In order to study the conduction mechanism of poly (o-, m-) toluidine (POT and PMT), the electronic energy bands of the pristine and doped POT have been calculated. In the calculation, polymers are treated as quasi-one-dimensional systems. The method of EHMO-CO is used. The results of the energy bands are shown in Fig.3, and the net charge density of each models are shown in Tab.4. From these results, it is suggested that resonanced polaron for doped POT contribute mainly to its conductivity.
基金
国家自然科学基金
