富勒稀C_(36)的电子结构与电子传导  

Electronic structure and electronic conductance of C_36 fullerene

作　　者：霍新霞[1] 王利光[1] 张秀梅[1] 

机构地区：[1]江南大学理学院,无锡214122

出　　处：《原子与分子物理学报》2013年第5期689-693,共5页Journal of Atomic and Molecular Physics

基　　金：国家高技术研究发展计划(863计划)(2007AA04Z346);南京大学固体微结构物理国家重点实验室项目(M06008);中央高校基本科研业务费专项资金资助项目(JUSRP31104);"江苏省教育科学"十一五"规划课题(2008年度高教系统34);江苏省高等教育学会"十一五"教育科学规划课题(JS053);教育部基本科研业务费专项资金资助项目(JUSRP11212)

摘　　要：采用基于第一性原理的密度泛函理论和非平衡格林函数方法研究了C36分子的电子结构和电子传导特性.本文以Au(1,1,1)为电极分别建立了4个电子输运模型,分别计算了他们的电子传输概率、伏安曲线,同时分析了产生这些分子器件电子输运性质的原因.研究计算结果发现,C36的电子输运主要发生在分子壳上,当左、右电极分别连接在第6号和第35号碳原子两端时,C36的电子输运性能最好,伏安曲线显示该分子具有半导体特性.The density functional theory （DFT） based on the first principle and the nonequilibrium Green ＇s function method are adopted to study the electronic structure and electronic transmission properties of C36 fullerene bridged between two Au（1,1,1） electrodes. Four transmission systems are built in this pa- per, and the electronic transmission probability was calculated. The factors leading to the electronic structure and electronic transmission characteristic are analyzed. It is demonstrated that the conductivi- ties of C36 are mainly focus on the shell and the electronic transmission capability is the best when Au e- lectrodes are connected to the 6th and 35th carbon atoms respectively. The I-V curves are also given which demonstrate C36 molecule has obvious semiconductor characteristic.

关 键 词：电子结构 非平衡格林函数 电子传导 

分 类 号：O561[理学—原子与分子物理]