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).

• 摘要本文采用基于广义梯度近似(GGA)的第一性原理方法，对锯齿型单壁破纳米管(7,0)、(8,0)、(9,0)、(12,0)的能带结构和能隙进行理论计算。