摘要
聚合物的导电性质主要是由与其内部结构有关的能隙及能带决定,而能隙及带宽在很大程度上受到杂原子、侧链效应、费米能级附近电子轨道偶合等因素影响.本文利用MOPAC和带有晶体轨道的EHMO/CO方法,计算了聚对苯撑及其系列取代聚合物的一维能带结构,探讨了由于侧链取代导致聚合物导电性质的变化规律,分析了各种类型取代基对聚对苯撑导电性能的影响.
The conductity of polymer is decided by Eg,and BW.which is concerned with its inside structure. The effects of heteroatom, side groups and the coupling of the electron orbitals around the Fermi energy level have a large effect on the Eg and BW of such system. In this thesis, with MOPAC and EHMO/CO method,we calculated the one-dimension electron energy band structure of PPP and differential substitutent PPP,and discussed the change of polymer structure. We analyze the influence of the differential kinds of substituent groups on Poly-para-phenyl conductive property.
