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利用基于Greenfunction的Tight binding方法 ,对由平面共轭分子连结而成的有四个端子的纳米分子桥进行了理论研究和数值模拟 ,得出了入射电子通过纳米分子桥传输到各个端点的电子透射概率 .利用Fisher Lee关系式和电子流密度理论 ,在透射概率出现峰值的四个能量点E =± 1 2 ,E =± 1 4 9处计算了分子桥内的电子流分布 .不仅得出了键电子流的最大值 ,而且揭示了分子内环路电子流生成和存在是由于分子轨道波函数的位相差使电子流的大小和方向发生变化而引起的
Based on Greenfunction-based Tight binding method, a theoretical study and numerical simulation of a four-terminal nanocomposite bridge consisting of planar conjugated molecules have been performed. The results show that the incident electron is transmitted through nanochannels to each end Probability Using the Fisher Lee’s relationship and the electron-current density theory, the distribution of electron flow in the molecular bridge was calculated at four energy points E = ± 1 2 and E = ± 1 4 9 where the transmission probability peaked not only Key electron flow, and reveals that the formation and existence of intra-molecular loop electron flow is caused by the change of the size and direction of electron flow due to the phase difference of the molecular orbital wave function