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化学学报
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化学学报 ›› 2008, Vol. 66 ›› Issue (6): 652-656. 上一篇    下一篇

研究论文

CO分子结点电子结构和输运性质的第一原理研究

牛秀明1, 齐元华*,2   

  1. (1山东医学高等专科学校药学系 济南 250002)
    (2山东大学物理与微电子学院 济南 250100)
  • 投稿日期:2007-06-02 修回日期:2007-09-10 发布日期:2008-03-28
  • 通讯作者: 齐元华

First-principles Study of the Electronic Structure and Transport Properties of the CO Molecular Contact

NIU Xiu-Ming1; QI Yuan-Hua*,2   

  1. (1 Medical Department, Shandong Medical College, Jinan 250002)
    (2 School of Physics and Microelectronics, Shandong University, Jinan 250100)
  • Received:2007-06-02 Revised:2007-09-10 Published:2008-03-28
  • Contact: QI Yuan-Hua

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740

被引次数

4

采用基于密度泛函理论(DFT)的非平衡态格林函数方法(NEGF), 计算了CO分子结点低偏压下的电流和电导. 通过系统透射谱、投影态密度(PDOS)以及分子自洽投影哈密顿量(MPSH)本征态的分析将透射通道与局域分子轨道联系起来, 从系统电子结构解释了其传输性质. 讨论了电荷转移对系统电导的影响.

关键词: 分子结点, 电子输运, 透射谱, 投影态密度

Based on the density functional theory and the non-equilibrium Green’s function method, a theoretical study of electron transport in the CO molecular contact system is presented. The variation of the differential conductance with the bias voltage was calculated. The transmission resonance channels are related to the local states in the contact region. The effect of the charge transfer between the CO molecule and the electrodes on the transport properties of the system was discussed.

Key words: molecular contact, electronic transport, transmission spectrum, projected density of state