聚吡咯、聚甲基吡咯电子能带结构的计算

doi:10.3866/PKU.WHXB19991006

Acta Phys. -Chim. Sin. ›› 1999, Vol. 15 ›› Issue (10): 890-894.doi: 10.3866/PKU.WHXB19991006

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Calculation of Band Structures of PPY and PMPY

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

School of Chemistry and Chemiscal Engineering,Suzhou University,Suzhou 215006

Received:1998-12-15 Revised:1999-03-08 Published:1999-10-15
Contact: Cao Yang

Abstract

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

Li Shu-Jin, Cao Yang, Feng Jian-Wen, Shi Wei-Ping, Zhou Wei-Qun. Calculation of Band Structures of PPY and PMPY[J]. Acta Phys. -Chim. Sin. 1999, 15(10), 890-894. doi: 10.3866/PKU.WHXB19991006

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Calculation of Band Structures of PPY and PMPY

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