C_(72)富勒烯的电子结构与电子传导研究(英文)

Electronic structure and electronic conductance of C_(72) fullerene

本文利用基于密度高泛函理论(DFT)和非平衡格林函数的第一性原理方法对富勒烯C_(72)分子及连接电极构成的C_(72)分子器件进行了电子结构及电子输运性质的研究.计算出了电子透射谱和分子轨道分布,分析了器件的电子结构和输运性质的产生原因.结果显示C_(72)分子器件的电子传输主要集中在分子壳上.伏安曲线显示C_(72)分子具有半导体特征.

The first principle based on the density functional theory （DFT） and nonequilibrium Green＇sfunction method is adopted for analyzing the electronic structure and electronic transmission properties of C72 fullerene bridged between Au（1,1,1） electrodes. In this paper the electronic structure and the electronic transmission probability are calculated out. The factors affecting the electronic structure and electronic transmission characteristic are analyzed then. The results show that the conductivities of C72 are mainly focus on the shell. The Ⅰ-Ⅴ curve is also given and the results show that C72 fullerene has semi-conductor features.