| 锯齿形单壁碳纳米管的电子结构与光学性质的计算 |
| |
| 引用本文： | 张淑华,程晓洪,曾志强,柳福提. 锯齿形单壁碳纳米管的电子结构与光学性质的计算[J]. 宜宾师范高等专科学校学报, 2013, 0(6): 55-57 |
| |
| 作者姓名： | 张淑华 程晓洪 曾志强 柳福提 |
| |
| 作者单位： | [1]宜宾学院实验与教学资源管理中心,四川宜宾644007 [2]宜宾学院物理与电子工程学院,四川宜宾644007 |
| |
| 基金项目： | 宜宾学院自然科学基金资助项目（2012S12） |
| |
| 摘 要： | 基于密度泛函理论第一性原理，运用超软赝势平面波方法局域密度近似对锯齿形单壁碳纳米管（6，0）的结构进行几何优化，然后对能带、态密度、介电常数、折射率、反射谱及吸收谱进行了理论模拟计算．
|
| 关 键 词： | 碳纳米管 电子结构 光学性质 密度泛函理论 |
Calculation on Electronic Structure and Optical Properties of Zigzag Single-Wall Carbon Nanotube |
| |
| ZHANG Shuhua,CHENG Xiaohong,ZENG Zhiqiang,LIU Futi. Calculation on Electronic Structure and Optical Properties of Zigzag Single-Wall Carbon Nanotube[J]. Journal of Yibin Teachers College, 2013, 0(6): 55-57 |
| |
| Authors: | ZHANG Shuhua CHENG Xiaohong ZENG Zhiqiang LIU Futi |
| |
| Affiliation: | 1. Centre for Experimental and Teaching Resource Management of Yibin University, Yibin 644007, China; 2. School of Physics and Electronic Engineering of Yibin University, Yibin 644007, China) |
| |
| Abstract: | The geometric structure of the zigzag single-wall carbon nanotube （6,0） was optimized based on the density functional theory, using the ultra soft pseudo potential plane wave and local density approximation method. Then the energy band structure, the density of states, the complex dielectric function, the refractive index, the reflectivity spectrum, and the absorption spectrum were calculated theoretically. |
| |
| Keywords: | carbon nanotube electronic structure optical properties density functional theory. |
| 本文献已被 维普 等数据库收录！ |
|
