摘要
利用基于Green’sfunction的tight-binding方法,对由两条原子线电极连接C60分子远端构成的电子传导系统进行了理论计算和数值模拟,得出了入射电子通过C60分子传输到远端点的电子传输谱。其结果揭示了电子传导过程中C60分子的开关特性,并且得出了电子传输能量与分子轨道共振时传输概率峰值的出现及振荡特征。利用Fisher-Lee关系式和量子流密度理论,在传输概率峰值的能量点E=-1.38eV处获得了C60分子内的量子流分布,给出了键量子流的最大值和最小值。对全部分子键上的量子流数值进行了图形模拟,其结果符合量子流动量守恒定律。
The characteristics of quantum transmission through C60 molecule with two atomic leads connected to the carbon atom 1 and 60 are investigated theoretically by using the corrected tight-binding approach based on the Green＇ s function with only one π orbital per carbon atom at the site. An electronic transmission spectrum through C60 molecule from the input to the output terminal is obtained. It is important to find the switching feature when the electrons transport through C60 molecule. The quantum current distributions inside C60 molecul are calculated and shown in graphical analogy by the current density method and Fisher-Lee formula at the energy points E= - 1.38eV where transmission probability appears a peak, and the distributions are good agreement with the quantum current conservation law. The maximum and the minimum bond quantum currents are also presented.
出处
《人工晶体学报》
EI
CAS
CSCD
北大核心
2005年第4期637-641,共5页
Journal of Synthetic Crystals
基金
国家重点基础研究发展规划(973计划)项目(No.2003CB716204)
日本东京大学国际合作项目(DevicesonmolecularandDNAlevels)
关键词
C60分子
电子传导
开关特性
量子流分布
C60 molecule
electron transport
switching feature
quantum current distribution
