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.
Received: 17 June 2006
Revised: 24 October 2006
Accepted manuscript online:
Fund: 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
Cite this article:
Li Zong-Liang(李宗良), Zou Bin(邹斌), Yan Xun-Wang(闫循旺), and Wang Chuan-Kui(王传奎) Charge transfer and variation of potential distributions in the formation of 4, 4'-bipyridine molecular junction 2007 Chinese Physics 16 1434
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