高等学校化学学报 ›› 2009, Vol. 30 ›› Issue (11(1)): 37.

• 研究论文 • 上一篇    下一篇

单酞菁分子开关电子输运性质的理论研究

蒋宁, 孙少瑞, 夏定国   

  1. 北京工业大学环境与能源工程学院, 北京 100124
  • 收稿日期:2009-07-28 出版日期:2009-11-30 发布日期:2009-11-30
  • 通讯作者: 夏定国, 男, 博士, 教授, 主要从事源材料的研究. E-mail: dgxia@bjut.edu.cn

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

摘要:

利用密度泛函理论和非平衡态格林函数方法研究了由单酞菁分子和金属电极所构成的“金属-分子-金属”结的电子输运性质. 结果表明酞菁分子中央空腔中两个质子的位置极大地影响了该异质结的电导: 偏压(Vb)在1.8~2.8 V范围内时, 两个质子位置的连线与电极的伸展方向处于平行状态所通过的电流远远大于垂直状态通过的电流. 基于这个特性, 该“金属-分子-金属”结在未来有可能用作纳米逻辑电路的开关, 或高密度的非挥发性存储器的基本单元.

关键词: 酞菁; 电子输运; 分子开关

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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