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| 锯齿型单壁碳纳米管能隙的第一性原理研究 | |
| 引用本文： | 何焕典,王新强,罗强,肖世发.锯齿型单壁碳纳米管能隙的第一性原理研究[J].原子与分子物理学报,2006,23(3):432-436. |
| 作者姓名： | 何焕典 王新强 罗强 肖世发 |
| 作者单位： | 1. 广东湛江师范学院信息科技学院物理系,湛江,524048 2. 重庆大学数理学院物理系,重庆,400044 3. 西南石油大学,成都,610500 |
| 摘 要： | 本文采用基于广义梯度近似(GGA)的第一性原理方法,对锯齿型单壁碳纳米管(7,0)、(8,0)、(9,0)、(12,0)的能带结构和能隙进行理论计算.结果表明,各孤立管能隙值跟紧束缚(TB)近似所推出的结论有很大的出入,但跟实验观测结果比较接近.本文对引起这一差异的原因做了初步探讨. |
| 关 键 词： | 能隙 第一性原理 GGA 锯齿型单壁碳纳米管 |
| 文章编号： | 1000-0364（2006）03-0432-05 |
| 收稿时间： | 2005-04-20 |
| 修稿时间： | 2005-04-20 |
First-principles study on the band Gaps of zigzag single-walled carbon nanotubes |
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| HE Huan-dian,WANG Xin-qiang,LUO Qiang,XIAO Shi-fa.First-principles study on the band Gaps of zigzag single-walled carbon nanotubes[J].Journal of Atomic and Molecular Physics,2006,23(3):432-436. | |
| Authors: | HE Huan-dian WANG Xin-qiang LUO Qiang XIAO Shi-fa |
| Institution: | 1. Department of physics, Information Technology and Science College, Zhanjiang Normal University, Guangdong 524048,P. R. China; 2. Department of Physics,College of Science, Chongqing University, Chonqing 400044, P.R. China; 3. Southwest Petroleum University, Chengdu 610500,P.R.China |
| Abstract: | In this paper,first-principles calculations within the generalized gradient approximation(GGA) are carried out on the band gaps of zigzag SWNTs(7,0)(8,0)(9,0) and(12,0).Our results are found to differ from those based tight binding(TB) but agree with experimental data very well.The reasons are discussed in detail. |
| Keywords: | Energy gap first principles GGA zigzag SWNTs |
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