| CO分子结点电子结构和输运性质的第一原理研究 |
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| 引用本文： | 牛秀明,齐元华.CO分子结点电子结构和输运性质的第一原理研究[J].化学学报,2008,66(6):652-656. |
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| 作者姓名： | 牛秀明 齐元华 |
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| 作者单位： | (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) |
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| 基金项目： | 国家自然科学基金(Nos.10774089,50671054)和山东省自然科学基金(No.Y2007A19)资助项目. |
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| 摘 要： | 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.
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| 关 键 词： | 分子结点 电子输运 透射谱 投影态密度 |
| 收稿时间： | 2007-6-2 |
| 修稿时间： | 2007年6月2日 |
First-principles Study of the Electronic Structure and Transport Properties of the CO Molecular Contact |
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| NIU, Xiu-Ming,QI, Yuan-Hua.First-principles Study of the Electronic Structure and Transport Properties of the CO Molecular Contact[J].Acta Chimica Sinica,2008,66(6):652-656. |
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| Authors: | NIU Xiu-Ming QI Yuan-Hua |
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| Institution: | (1 Medical Department, Shandong Medical College, Jinan 250002)(2 School of Physics and Microelectronics, Shandong University, Jinan 250100) |
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| Abstract: | 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. |
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| Keywords: | molecular contact electronic transport transmission spectrum projected density of state |
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