物理化学学报 >> 1999, Vol. 15 >> Issue (10): 890-894.doi: 10.3866/PKU.WHXB19991006

研究论文 上一篇    下一篇

聚吡咯、聚甲基吡咯电子能带结构的计算

李淑瑾, 曹阳, 冯建文, 施卫平, 周伟群   

  1. 苏州大学化学化工学院，苏州 215006
  • 收稿日期:1998-12-15 修回日期:1999-03-08 发布日期:1999-10-15
  • 通讯作者:

Calculation of Band Structures of PPY and PMPY

Li Shu-Jin, Cao Yang, Feng Jian-Wen, Shi Wei-Ping, Zhou Wei-Qun   

  1. School of Chemistry and Chemiscal Engineering,Suzhou University,Suzhou 215006
  • Received:1998-12-15 Revised:1999-03-08 Published:1999-10-15
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摘要：

采用LACO SCF ab inito晶体轨道方法计算了聚吡咯、β取代甲基聚吡咯平面构型及它们扭曲 30°、6 0°、90°时的导带和价带结构 ,对扭曲角度同能隙、离子化势、最高占据带之间的关系进行了分析 ,较好地解释了结果.

关键词: 聚吡咯, 聚甲基吡咯, 能带结构, 从头算

Abstract:

 In this paper, the coplanar polypyrrole (PPY), poly(3-methyl) pyrrole(PMPY) and their stereo-partners with ring torsion angles 30°,60°,90°are calculated by using LCAO-SCF ab initio crystal method. The band structures of this system are discussed and analyzed. The charge distribution of the system are also discussed on the basis of Mülliken population analysis. Our results are well consistent with the experimental and other theoretical results.

Key words: Polypyrrole, Poly(3-methyl)pyrrole, Band structure, Ab initio