聚间甲基苯胺的电子能带结构及其掺杂导电机理的量子化学研究

Studies on Electronic Energy Band and Doping Conducting Mechanism of PMT by Quantum Chemistry

聚苯胺(Polyaniline,简称PAn)体系作为通用高分子材料已有100多年的历史,但近年来人们发现该体系具有异乎寻常的性质。仅仅经过简单的酸、碱反应,PAn就能从绝缘态变为导电态,且两种状态是可逆的,掺杂剂也只是简单的质子酸、碱,整个过程中体系的电子总数不变,仅发生质子数的增减。所以PAn体系已成为目前有机导体方面最热门的课题。 迄今为止,对于取代聚苯胺的研究尚不多见。

The electronic energy bands of poly-m-toluidine(PMT) and polyaniline(PAn) doped before and after with proton acid were calculated by EHMO-CO method and the atomic charge distribution, valence bands and band gap were made a comparison between PMT and PAn. The effect of substituent has been discussed by quantum chemistry. The calculation results support the hypothesis of electric conducting mechanism of a polaron conduction band.