中文摘要：

用第一性原理计算方法研究了在C60中心掺入Si、Li、Au等单原子后对CNT-C60-CNT分子结电子输运性质的影响，包括掺杂前后各体系在不同接触距离下输运性质的变化．计算结果表明：在C60中心，Li原子的存在显著增大了其平衡电导，而Si，Au等原子对体系电子输运性质的影响比较复杂．最后，研究并比较了各体系在非平衡态下的I-V特性．

英文摘要：

The effect of doping in the center of the C60 with Si, Li or Au atom on electron transport properties of the CNT- C60-CNT junction is investigated based on the First-principles study. Variations of transport properties under different contact distances are also discussed. The results show that the doping of Li atom increases the equilibrium conductance greatly under equilibrium contact distance, while it is complex for the doping of Si and Au atom. Characteristic properties of Current-Voltage properties for different systems are also compared.