Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (11(1)): 37.

• Articles • Previous Articles     Next Articles

Theoretical Study of a Single Phthalocyanine Molecular Switch

JIANG Ning, SUN Shao-Rui, XIA Ding-Guo*   

  1. Laboratory of Environmental Electrochemistry, College of Environmental and Energy Engineering, Beijing University of Technology, Beijing 100124, China
  • Received:2009-07-28 Online:2009-11-30 Published:2009-11-30
  • Contact: XIA Ding-Guo. E-mail: dgxia@bjut.edu.cn

Abstract:

In this paper, we theoretically investigate transport property of a metal-molecule-metal junction formed by phthalocyanine and gold chains through a combination of the density functional theory(DFT) and the nonequilibrium Green's function(NEGF) method. We find that the positions of the two protons in the center cavity affect the transport properties of the junction. In a bias voltage range between 1.8 V to 2.8 V, the current of α configuration(two protons align parallel to the gold chains) is obviously larger than that of β configuration(two protons aside the gold chains). The junction may potentially be used as electric switch in nanosized circuit, and moreover it may be applied to construct molecular logic gate device or high density nonvolatile memory.

Key words: Phthalocyanine; Transport; Nanosized switch

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