| 碱式聚苯胺的小尺寸效应 |
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| 引用本文： | 李奎荣,刘杰.碱式聚苯胺的小尺寸效应[J].四川师范大学学报(自然科学版),2009,32(3). |
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| 作者姓名： | 李奎荣 刘杰 |
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| 作者单位： | 四川师范大学,物理与电子工程学院·固体物理研究所,四川,成都,610066 |
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| 基金项目： | 四川省教育厅自然科学重点基金 |
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| 摘 要： | 利用改进的Ginder-Epstein模型计算了碱式聚苯胺在不同链长的自洽变分基态,结果表明:体系的几何结构和电子结构不仅与链长N有关,而且与体系单体数目的结构有关.4n+2体系与4n体系有不同的电子态;当N<40,苯环扭角和能隙随N的减小而增大,醌环扭角和键序波幅却随N的减小而减小;当N40,这些差异都消失,体系趋于稳定.
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| 关 键 词： | 链长 聚合物 芳环扭角 能隙 |
Small Size Effect in Basic Polyaniline |
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| LI Kui-rong,LIU Jie.Small Size Effect in Basic Polyaniline[J].Journal of Sichuan Normal University(Natural Science),2009,32(3). |
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| Authors: | LI Kui-rong LIU Jie |
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| Institution: | College of Physics and Electronic Engineering·Institute of Solid State Physics;Sichuan Normal University;Chengdu 610066;Sichuan |
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| Abstract: | The self-consistent-variation ground states of basic polyaniline with various chain lengths are investigated by the extended Ginder-Epstein model.The results show that the geometry structure and the electronic structure of the polymer are related to not only the chain length N,but also the structure of monomer number.4n+2 and 4n systems possess different electronic states.When N<40,the torsion angles of benzenoid rings and the band gap increase with decreasing N,while the torsion angle and the bond order wa... |
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| Keywords: | Chain length Polymer Ring-torsion angle Band gap |
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