| 掺杂剂对聚乙炔中孤子的影响 |
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| 引用本文： | 王荣顺,孟令鹏,赵成大. 掺杂剂对聚乙炔中孤子的影响[J]. 化学学报, 1990, 48(1): 24-27 |
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| 作者姓名： | 王荣顺 孟令鹏 赵成大 |
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| 作者单位： | 东北师范大学化学系 |
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| 摘 要： | 本文用半经验CNDO/2量子化学计算方法研究了各种掺杂剂对聚乙炔中孤子性质的影响。掺杂剂的存在使孤子的宽度变小, 且p型掺杂剂比n型掺杂剂的影响更大, 这主要是由于掺杂剂与聚乙炔链之间的电荷转移量不同造成的。
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| 关 键 词： | 量子化学 电导率 掺杂 微分重叠全忽略近似 聚乙炔 电荷转移 半经验方程 |
Effects of dopants on the soliton in polyacetylene |
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| WANG RONGSHUN,MENG LINGPENG,ZHAO CHENGDA. Effects of dopants on the soliton in polyacetylene[J]. Acta Chimica Sinica, 1990, 48(1): 24-27 |
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| Authors: | WANG RONGSHUN MENG LINGPENG ZHAO CHENGDA |
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| Abstract: | The effect of various dopants on soliton in polyacetylene (I) was studied by semiempirical quantum chem. calculation The width of soliton became smaller when dopant was present and the effect of p-type dopants was greater than n-type dopants due to the difference in quantity of charge transfer between the dopant and I. |
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| Keywords: | QUANTUM CHEMISTRY ELECTRICAL CONDUCTIVITY DOPE CNDO APPROXIMATION POLYACETYLENE CHARGE TRANSFER SEMIEMPIRICAL EQUATIONS |
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