过苯胺黑聚合物的双极化子态  

A bipolaron in the pernigraniline-base polymer

作　　者：罗征亮[1] 刘杰[1] 

机构地区：[1]四川师范大学物理与电子工程学院固体物理研究所,成都610068

出　　处：《原子与分子物理学报》2013年第4期559-563,共5页Journal of Atomic and Molecular Physics

基　　金：四川省教育厅自然科学重点项目

摘　　要：利用改进的Ginder-Epstein模型研究聚苯胺黑的双极化子态,给出其键序波幅、芳环扭角、电子能级、理论吸收谱和电荷分布,并与极化子进行对比.结果发现双极化子激发能为3.08eV,晶格驰豫宽度涉及12格点与极化子相当;键交错驰豫深度大约为极化子的2倍,畸变中心芳环扭角高达68.35°大于极化子中心扭角的2倍.两个能隙态几乎简并,吸收谱低能峰为1.6eV.A bipolaron state in the pernigraniline-base polymer was investigated from an extended Ginder-Epstein model.The ring-angle configuration,bond-length-order waves（BOW）,energy levels,absorption spectrum and charge distributions were obtained from the study.Then,they were compared with those in a polaron state.The excitation energy for a bipolaron is 3.08 eV.The depth of the BOW relaxasion of a bipolaron is twice that for a polaron.The maximum angle of the aromatic ring at the relaxasion centre is as large as 68.35°,which is more than twice of that in a polaron.The weak absorption associated the gap states is at 1.6 eV.

关 键 词：聚合物 导电性 双极化子 聚苯胺黑 

分 类 号：O482.4[理学—固体物理]