| 过苯胺黑聚合物的双极化子态 |
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| 引用本文： | 罗征亮,刘杰. 过苯胺黑聚合物的双极化子态[J]. 原子与分子物理学报, 2013, 30(6): 559-563 |
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| 作者姓名： | 罗征亮 刘杰 |
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| 作者单位： | 四川师范大学,四川师范大学物理与电子工程学院 固体物理研究所 |
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| 基金项目： | 四川省教育厅自然科学重点项目 |
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| 摘 要： | 利用改进的Ginder-Epstein模型研究聚苯胺黑的双极化子态, 给出其键序波幅、芳环扭角、电子能级、理论吸收谱和电荷分布,并与极化子进行对比。结果发现双极化子激发能为3.08eV, 晶格驰豫宽度涉及12格点与极化子相当；键交错驰豫深度大约为极化子的2倍,畸变中心芳环扭角高达68.35°大于极化子中心扭角的2倍。两个能隙态几乎简并，吸收谱低能峰为1.6eV。
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| 关 键 词： | 聚合物；导电性；双极化子；聚苯胺黑 |
| 收稿时间： | 2012-03-28 |
| 修稿时间： | 2012-04-27 |
A bipolaron in the pernigraniline-base polymer |
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| Liu Jie and. A bipolaron in the pernigraniline-base polymer[J]. Journal of Atomic and Molecular Physics, 2013, 30(6): 559-563 |
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| Authors: | Liu Jie and |
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| Affiliation: | Sichuan Normal University,Institute of Solid State Physics, College of Physics and Electronic Engineering |
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| Abstract: | A bipolaron state in the pernigraniline-base polymer was investigated from an extended Ginder-Epstein model. The ring-angle configuration, bond-length-order waves (BOW), energy levels, absorption spectrum and charge distributions were obtained from the study. Then, they were compared with those in a polaron state. The excitation energy for a bipolaron is 3.08 eV. The depth of the BOW relaxasion of a bipolaron is twice that for a polaron. The maximum angle of the aromatic ring at the relaxasion centre is as large as 68.35°, which is more than twice of that in a polaron. The weak absorption associated the gap states is at 1.6 eV. |
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| Keywords: | polymer conductivity bipolaron pernigraniline-base |
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