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2007 Volume 16 Issue 5
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Li Zong-Liang, Zou Bin, Yan Xun-Wang, Wang Chuan-Kui. 2007: Charge transfer and variation of potential distributions in the formation of 4, 4'-bipyridine molecular junction, Chinese Physics B, 16(5): 1434-1439.
Citation: Li Zong-Liang, Zou Bin, Yan Xun-Wang, Wang Chuan-Kui. 2007: Charge transfer and variation of potential distributions in the formation of 4, 4'-bipyridine molecular junction, Chinese Physics B, 16(5): 1434-1439.
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Charge transfer and variation of potential distributions in the formation of 4, 4'-bipyridine molecular junction

  • College of Physics and Electronics, Shandong Normal University, Jinan 250014, China

  • Available Online: 30/05/2007
  • Fund Project: the National Natural Science Foundation of China(Grant 10674084)%the Natural Science Foundation of Shandong Province, China(Grant Y2004A08)%the Doctorate Foundation of the State Education Ministry of China (Grant No 20040
  • 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 06 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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Charge transfer and variation of potential distributions in the formation of 4, 4'-bipyridine molecular junction

  • Available Online: 30/05/2007

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 06 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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