Au电极连接富勒烯C_(32)分子的电子结构与传输特性  

Electron structure and electron conductance of fullerene C_(32) with Au electrodes

作　　者：霍新霞[1] 王畅[2] 张秀梅[1] 王利光[1] 

机构地区：[1]江南大学理学院,无锡214122 [2]黑龙江八一农垦大学理学院,大庆163319

出　　处：《物理学报》2010年第7期4955-4960,共6页Acta Physica Sinica

基　　金：国家重点基础研究发展计划(批准号:2003CB716204);教育部外聘专家合作基金(批准号:20060360563);江苏省自然科学基金(批准号:BK2008097);南京大学固体微结构物理国家重点实验室(批准号:M06008)资助的课题~~

摘　　要：采用基于密度泛函理论(DFT)和非平衡格林函数(NEGF)的第一性原理方法对富勒烯C32分子及在C32分子的距离最远的两个碳原子处连接Au(1,1,1)电极的分子器件进行了电子结构和电子输运性质的研究.考虑到中间分子与Au电极间距离变化的情况,通过计算得出了在不同距离下分子器件的电子传输谱和I-V特性,分析了各器件的电子结构和电子输运特性产生的原因,并分析了电极与中间分子的连接距离及门电压对分子器件电子输运的影响.得出了电极与所连接的中间分子之间的距离变化对分子器件的传输特性具有较大的影响,结果还显示C32分子的电子传输具有明显的半导体特征.The first principle based on the density functional theory and nonequilibrium Green＇s function method is adopted to study the energy level,the electronic structure and the electronic conductance of C32molecular devices in which Au（1,1,1） electrodes are a ttached to the two farthest carbon atoms when different distances between electrodes and the central molecule are considered.The electronic transmission spectrum and I-V curves of the molecular devices at different distances are obtained.The reasons leading to the electronic structure and the electronic transmission characteristics are analysed.The impacts of the distance between Au electrodes and the central molecule and the gate-voltage on the electronic transmission are discussed.The results show that the distance between the central molecule and Au electrodes has greater influence on the electronic transmission characteristics.The results also show that the C32 molecule has obvious semiconductor characteristics.

关 键 词：C32 电子传输 电子结构 

分 类 号：O561[理学—原子与分子物理]