中国物理B ›› 2007, Vol. 16 ›› Issue (5): 1434-1439.doi: 10.1088/1009-1963/16/5/044

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Charge transfer and variation of potential distributions in the formation of 4, 4'-bipyridine molecular junction

李宗良, 邹斌, 闫循旺, 王传奎   

  1. College of Physics and Electronics, Shandong Normal University, Jinan 250014, China
  • 收稿日期:2006-06-17 修回日期:2006-10-24 出版日期:2007-05-20 发布日期:2007-05-20
  • 基金资助:
    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

Charge transfer and variation of potential distributions in the formation of 4, 4'-bipyridine molecular junction

Li Zong-Liang(李宗良), Zou Bin(邹斌), Yan Xun-Wang(闫循旺), and Wang Chuan-Kui(王传奎)†   

  1. College of Physics and Electronics, Shandong Normal University, Jinan 250014, China
  • Received:2006-06-17 Revised:2006-10-24 Online:2007-05-20 Published:2007-05-20
  • Supported by:
    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.

关键词: charge transfer, potential distribution, molecular junction

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.

Key words: charge transfer, potential distribution, molecular junction

中图分类号:  (Contact resistance, contact potential)

  • 73.40.Cg
71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.70.-d (Level splitting and interactions) 73.20.-r (Electron states at surfaces and interfaces)