聚羧烷基吡咯导电性能的计算  

Study of self-doped conductive properties of polypyrrole

作　　者：储德清[1] 王立敏[1] 苏忠民[2] 王荣顺[2] 

机构地区：[1]天津工业大学材料科学与化学工程学院,天津300160 [2]东北师范大学化学学院,长春130024

出　　处：《天津工业大学学报》2007年第2期36-38,共3页Journal of Tiangong University

基　　金：国家自然科学基金(20274006);天津工业大学校内基金项目(029307;029302)

摘　　要：在能带理论的基础上,通过EHMACC/CO程序计算了一系列一维导电化合物,讨论了取代基不同形态和不同烷基链长对其自掺杂导电性能的影响.结果表明,聚羧乙基吡咯3种状态的导电率大小顺序为:酸盐交替型>盐型>酸型;不同烷基链长度对聚合物导电性的影响不同,烷基链过短或过长时,聚合物的导电性都会减弱,只有中等链长才使吡咯环导电性最好.Base on the energy band theory, the one-dimension electronic band structures are calculated by EHMACC/CO, and the effects of different oxidized state and different alkyl chain length on its self-doped conductivity are dis- cussed. The results show that the conductive sequence of three states of poly-3-（2-ethane carboxyl） pyrrole is acid-salt state 〉 salt state 〉 acid state; the influence of different alkyl chain length on conductivity of polymer is different, and when the alkyl chain is shortest or longest it makes the conductivity of polymer smaller, and only the middle alkyl chain makes the conductivity of polymer best.

关 键 词：自掺杂 导电性 聚吡咯 EHMACC/CO 电荷分布 

分 类 号：TQ251.3[化学工程—有机化工] O621.23[理学—有机化学]