|
|||||
|
|
| C72 富勒烯的电子结构与电子传导研究 | |
| 引用本文： | 霍新霞,王利光,郁鼎文,Terence K S W.C72 富勒烯的电子结构与电子传导研究[J].原子与分子物理学报,2010,27(5):854-858. |
| 作者姓名： | 霍新霞 王利光 郁鼎文 Terence K S W |
| 作者单位： | 1. 江南大学,理学院,无锡,214122 2. 清华大学摩擦学国家重点实验室,北京,100084 3. 新加坡南洋理工大学电气与电子工程学院,新加坡,639798 |
| 基金项目： | Supported by the State Key Development Program for Basic Research of China (Grant No 2003CB716204); the International Corporation Project of the Education Department of China (Grant No 20060360563); the Nature Science Fund of Jiangsu Province（BK2008097） |
| 摘 要： | 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C72分子及连接电极构成的C72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C72分子器件的电子传输主要集中在分子壳上. 伏安曲线显示C72分子具有半导体特征. |
| 关 键 词： | 富勒烯C72 电子结构 电子传输 伏安曲线 |
ELECTRONIC STRUCTURE AND ELECTRONIC CONDUCTANCE OF C72 FULLERENE |
|
| HUO Xin-Xia,WANG Li-Guang,YU Ding-Wen,Terence K S W.ELECTRONIC STRUCTURE AND ELECTRONIC CONDUCTANCE OF C72 FULLERENE[J].Journal of Atomic and Molecular Physics,2010,27(5):854-858. | |
| Authors: | HUO Xin-Xia WANG Li-Guang YU Ding-Wen Terence K S W |
| Institution: | School of Science, Jiangnan University |
| Abstract: | The first principle based on the density functional theory (DFT) and nonequilibrium Green's function 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 curve is also given and the results show that C72 fullerene has semi-conductor features. |
| Keywords: | C72 fullerene electronic structure transmission probability curve |
| 本文献已被 万方数据 等数据库收录！ | |
| 点击此处可从《原子与分子物理学报》浏览原始摘要信息 | |
| 点击此处可从《原子与分子物理学报》下载免费的PDF全文 | |