| Charge transfer and variation of potential distributions in the formation of 4, 4＇-bipyridine molecular junction |
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| 引用本文： | 李宗良,邹斌,闫循旺,王传奎.Charge transfer and variation of potential distributions in the formation of 4, 4＇-bipyridine molecular junction[J].中国物理 B,2007,16(5):1434-1439. |
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| 作者姓名： | 李宗良 邹斌 闫循旺 王传奎 |
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| 作者单位： | College of Physics and Electronics, Shandong Normal University, Jinan
250014, China |
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| 基金项目： | Project supported
by the National Natural Science Foundation of China (Grant No~10674084), the
Natural Science Foundation of Shandong Province, China (Grant No~Y2004A08)
and the Doctorate Foundation of the State Education Ministry of China (Grant
No~20040 |
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| 摘 要： | In this paper the charge transfer and variation of potential distribution upon formation
of 4, 4'-bipyridine molecular junction have been investigated by applying
hybrid density-functional theory (B3LYP) at ab initio level. The numerical results
show that there exist charge-accumulation and charge-depletion regions
located at respective inside and outside of interfaces. The variation of
potential distribution is obvious at interfaces. When distance between
electrodes is changed, the charge transfer and variation of potential
distribution clearly have distance-dependent performance. It is demonstrated
that the contact structure between the molecule and electrodes is another
key factor for dominating the properties of molecular junction. The
qualitative explanation for experimental results is suggested.
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| 关 键 词： | 4 4'-联吡啶 分子结 电荷传递 电势分布 |
| 收稿时间： | 2006-06-17 |
| 修稿时间： | 2006-06-172006-10-24 |
Charge transfer and variation of potential distributions in the formation of 4, 4'-bipyridine molecular junction |
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| Li Zong-Liang,Zou Bin,Yan Xun-Wang and Wang Chuan-Kui.Charge transfer and variation of potential distributions in the formation of 4, 4'-bipyridine molecular junction[J].Chinese Physics B,2007,16(5):1434-1439. |
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| Authors: | Li Zong-Liang Zou Bin Yan Xun-Wang and Wang Chuan-Kui |
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| Institution: | College of Physics and Electronics, Shandong Normal University, Jinan 250014, China |
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| Abstract: | In this paper the charge transfer and variation of potential distribution upon formation
of 4, 4'-bipyridine molecular junction have been investigated by applying
hybrid density-functional theory (B3LYP) at ab initio level. The numerical results
show that there exist charge-accumulation and charge-depletion regions
located at respective inside and outside of interfaces. The variation of
potential distribution is obvious at interfaces. When distance between
electrodes is changed, the charge transfer and variation of potential
distribution clearly have distance-dependent performance. It is demonstrated
that the contact structure between the molecule and electrodes is another
key factor for dominating the properties of molecular junction. The
qualitative explanation for experimental results is suggested. |
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| Keywords: | charge transfer potential distribution molecular
junction |
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