| 聚吡咯、聚甲基吡咯电子能带结构的计算 |
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| 引用本文： | 李淑瑾,曹阳,冯建文,施卫平,周伟群.聚吡咯、聚甲基吡咯电子能带结构的计算[J].物理化学学报,1999,15(10):890-894. |
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| 作者姓名： | 李淑瑾 曹阳 冯建文 施卫平 周伟群 |
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| 作者单位： | School of Chemistry and Chemiscal Engineering,Suzhou University,Suzhou 215006 |
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| 摘 要： | 采用LACO SCFabinito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 .
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| 关 键 词： | 聚吡咯 聚甲基吡咯 能带结构 从头算 |
| 收稿时间： | 1998-12-15 |
| 修稿时间： | 1999-03-08 |
Calculation of Band Structures of PPY and PMPY |
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| Li Shujin,Cao Yang,Feng Jianwen,Shi Weiping,Zhou Weiqun.Calculation of Band Structures of PPY and PMPY[J].Acta Physico-Chimica Sinica,1999,15(10):890-894. |
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| Authors: | Li Shujin Cao Yang Feng Jianwen Shi Weiping Zhou Weiqun |
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| Institution: | School of Chemistry and Chemiscal Engineering,Suzhou University,Suzhou 215006 |
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| 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. |
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| Keywords: | Polypyrrole Poly(3 methyl)pyrrole Band structure Ab initio |
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