| 掺杂聚乙炔导电机理研究 |
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| 引用本文： | 赵成大,孙燕,付玉洁,王荣顺.掺杂聚乙炔导电机理研究[J].东北师大学报(自然科学版),1989(3). |
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| 作者姓名： | 赵成大 孙燕 付玉洁 王荣顺 |
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| 作者单位： | 东北师大化学系，东北师大化学系，东北师大化学系，东北师大化学系 |
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| 摘 要： | 本文以多烯(17个碳原子)模拟反式聚乙炔链,位于两个多烯链平面之间的钠原子为掺杂剂,用 CNDO/2方法讨论了掺杂聚乙炔的微观导电机理,尝试并分析了用轨道理论的离域方法处理定域问题的具体方法.在我们的计算方法及计算范围内、负电孤子借助于钠原子在两链间跃迂。在低量掺杂情况下,参考链上孤子的存在对这种跃迂起辅助作用;电荷密度、原子轨道布居、能量分割及沿分子轨道形状等的结果同样支持了这一结论.
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| 关 键 词： | 聚乙炔掺杂导电机理 |
STUDIES OH CONDUCTING MECHARISM OF LIGHTLY DOPEG POLYACETYLENE |
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| Zhao Chengda,Sun Yan,Fu Yujie,Wang Rongsun.STUDIES OH CONDUCTING MECHARISM OF LIGHTLY DOPEG POLYACETYLENE[J].Journal of Northeast Normal University (Natural Science Edition),1989(3). |
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| Authors: | Zhao Chengda Sun Yan Fu Yujie Wang Rongsun |
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| Institution: | Zhao Chengda;Sun Yan;Fu Yujie;Wang Rongsun |
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| Abstract: | Considering two polyenes as two polyacetylene chains and a Na atom lying between them as a dopant,we have studied the conducting mecnanism of trans-polyacetylene lightly doped with alkali metals by means of CNDO/2 quantum chemical method.The results show thate charged sclitons' hoppingbetween two chains is onergeetically more favourablo than along a chain,and the existance of nutral soliton in a neighbour chain may help the process. |
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| Keywords: | Conductiny Mechanism of Lightly Doped PA |
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