| 电场作用下分子导线的理论研究 |
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| 引用本文： | 李延伟,章岩,尹鸽平,赵健伟.电场作用下分子导线的理论研究[J].高等学校化学学报,2006,27(2):292-296. |
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| 作者姓名： | 李延伟 章岩 尹鸽平 赵健伟 |
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| 作者单位： | 1. 哈尔滨工业大学应用化学系, 哈尔滨 150001; 2. 南京大学化学化工学院, 南京 210093 |
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| 基金项目： | 国家自然科学基金(批准号:20435010)，江苏省创新人才基金(批准号:BK2005413)资助 |
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| 摘 要： | 摘要利用从头计算法分别在HF/6-31G, HF/6-31G*, HF/6-31G**, HF/6-31+G, HF/6-31++G, HF/6-31+G*, HF/6-31+G**, HF/D95+*, B3LYP/6-31G*和B3LYP/6-31+G*水平上计算了5个单体的聚乙炔分子导线, 从几何构型、 SCF能量和分子轨道能级三个方面讨论了外电场对分子导线的影响, 给出了聚乙炔分子导线性质与外电场变化的定量关系.
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| 关 键 词： | 分子导线 聚乙炔 分子电子器件 电场 |
| 文章编号： | 0251-0790（2006）02-0292-05 |
| 收稿时间： | 03 14 2005 12:00AM |
| 修稿时间： | 2005-03-14 |
Theoretical Investigations on Molecular Conducting Wire under Electric Field |
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| LI Yan-Wei,ZHANG Yan,YIN Ge-Ping,ZHAO Jian-Wei.Theoretical Investigations on Molecular Conducting Wire under Electric Field[J].Chemical Research In Chinese Universities,2006,27(2):292-296. |
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| Authors: | LI Yan-Wei ZHANG Yan YIN Ge-Ping ZHAO Jian-Wei |
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| Institution: | 1. Department of Applied Chemistry, Harbin Institute of Technology, Harbin 150001, China;
2. College of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China |
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| Abstract: | Polyacetylene,as a model molecular conducting wire,was studied theoretically at HF/6-31G,HF/6-31G~*,HF/6-31G~(**),HF/6-31 G,HF/6-31 G,HF/6-31 G~*,HF/6-31 G~(**),HF/(D95 ~*,) B3LYP/6-31G~*,B3LYP/6-31 G~* levels,respectively.The influences of the external electric field intensity on the molecular conducting wire were discussed in terms of molecular geometry,SCF energy and molecular orbital energy.A quantitative relationship between the above factors and electric field intensities was revealed. |
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| Keywords: | Molecular conducting wire Polyacetylene Molecular-electronic device Electric field |
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