锯齿型单壁碳纳米管能隙的第一性原理研究

First-principles study on the band Gaps of zigzag single-walled carbon nanotubes

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.

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.