采用扩展的Hückel方法与格林函数方法,分析了双Au电极作用下,C60、Si@C60以及Ge@C60富勒烯分子的电子结构与导电性,并对三种富勒烯分子的电子结构与电子输运特性进行了对比.研究结果表明,C60、Si@C60或Ge@C60分子与Au电极"接触"后,其最高占据分子轨道与最低未占据分子轨道间的能隙减小,它们与Au电极之间的结合既有共价键的成分,又有离子键的成分;三种富勒烯分子的电子输运性能依次具有Ge@C60＞Si@C60＞C60的顺序.
参考文献
| [1] | Sariciftci NS;Smilowitz L;Heeger AJ et al.Photo-induced electron transfer from conduction polymers onto buck minister-fullerene[J].Science,1992,258(03):1474-1476. |
| [2] | Shen Haijun .Geometrical configuration and electronic structure of C60 fullerene molecule under external electric field[J].Journal of Atomic and Molecular Physics,2004,21(04):617-620. |
| [3] | Smalley R E .Self-assembly of fullerenes[J].Accounts of Chemical Research,1992,25(02):98-105. |
| [4] | Heath J R .Synthesis of C60 from small carbon clusters.A model based on experiment and theory[J].ACS SYMPOSIUM SERIES,1991,481(01):1-23. |
| [5] | Eldon G Emberly;George Kirczenow .Electron standing -wave formation in atomic wires[J].Physical Review B:Condensed Matter,1999,60:6028-6031. |
| [6] | 沈海军.C60、M@C60（M=Si,Ge）富勒烯分子的压缩力学特性[J].功能材料,2005(06):930-932,936. |
| [7] | Damle P;Ghosh P .United description of molecular conduction from molecules to metallic wires[J].Physical Review B:Condensed Matter,2001,64:201403. |
| [8] | Prashant Damle .Nanoscale device modeling from MOSFETs to molecules[D].Purdue University,2003. |
| [9] | Philip G Collins;Zettl A .Nanotube Nanodevice[J].Science,1997,278:100-102. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%