| Ab initio investigations of the charge transport properties of endohedral M@C20（M=Na and K）metallofullerenes |
| |
| 引用本文： | 安义鹏,杨传路,王美山,马晓光,王德华.Ab initio investigations of the charge transport properties of endohedral M@C20（M=Na and K）metallofullerenes[J].中国物理 B,2010,19(11):113404-113404. |
| |
| 作者姓名： | 安义鹏 杨传路 王美山 马晓光 王德华 |
| |
| 作者单位： | School of Physics, Ludong University, Yantai 264025, China |
| |
| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant Nos. 10674114 and 10974078). |
| |
| 摘 要： | Using density functional theory and quantum transport calculations based on nonequilibum Green’s function formalism,we investigate the charge transport properties of endohedral M@C 20 (M=Na and K) metallofullerenes.Our results show that the conductance of C 20 fullerene can be obviously improved by insertion of alkali atom at its centre.Both linear and nonlinear sections are found on the I-V curves of the Au-M@C 20-Au two-probe systems.The novel negative differential resistance behaviour is also observed in Na@C 20 molecule but not in K@C 20.
|
| 关 键 词： | M@C 20 metallofullerenes electronic transport density functional theory nonequilibum Green’s function |
| 收稿时间： | 3/1/2010 12:00:00 AM |
| 修稿时间： | 3/6/2010 12:00:00 AM |
Ab initio investigations of the charge transport properties of endohedral M@C20 (M= Na and K) metallofullerenes |
| |
| An Yi-Peng,Yang Chuan-Lu,Wang Mei-Shan,Ma Xiao-Guang and Wang De-Hua.Ab initio investigations of the charge transport properties of endohedral M@C20 (M= Na and K) metallofullerenes[J].Chinese Physics B,2010,19(11):113404-113404. |
| |
| Authors: | An Yi-Peng Yang Chuan-Lu Wang Mei-Shan Ma Xiao-Guang and Wang De-Hua |
| |
| Institution: | School of Physics, Ludong University, Yantai 264025, China;School of Physics, Ludong University, Yantai 264025, China;School of Physics, Ludong University, Yantai 264025, China;School of Physics, Ludong University, Yantai 264025, China;School of Physics, Ludong University, Yantai 264025, China |
| |
| Abstract: | Using density functional theory and quantum transport calculations based on nonequilibum Green's function formalism, we investigate the charge transport properties of endohedral M@C20 (M= Na and K) metallofullerenes. Our results show that the conductance of C20 fullerene can be obviously improved by insertion of alkali atom at its centre. Both linear and nonlinear sections are found on the I-V curves of the Au-M@C20-Au two-probe systems. The novel negative differential resistance behaviour is also observed in Na@C20 molecule but not in K@C20. |
| |
| Keywords: | M@C20 metallofullerenes electronic transport density functional theory nonequilibum Green's function |
| 本文献已被 维普 等数据库收录！ |
| 点击此处可从《中国物理 B》浏览原始摘要信息 |
| 点击此处可从《中国物理 B》下载免费的PDF全文 |
