锯齿型单壁碳纳米管的广义层错能计算

基于密度泛函理论的第一性原理方法，计算了两种不同半径的锯齿型单壁碳纳米管以及单层石墨的广义层错能曲线。对小位移处广义层错能曲线进行斜率拟合所得切变模量与其它文献值一致。对三条广义层错能曲线的对比可知，锯齿型碳纳米管与单层石墨的广义层错能曲线相近，锯齿型单壁碳纳米管的曲率效应不明显。

Calculation on generalized stacking fault energy of zigzag single-walled carbon nanotubes

The first principles method based on the local density functional theory has been used to investigate the two kinds generalized stacking fault energy of zigzag single-walled carbon nanotubes with different radius and graphene. On the basis of the parameters derived from the fitted function at the small displacement of the generalized stacking fault energy curves, the corresponding value of shear modulus are obtained, and they are consistent with the results given by Shen L X et al.By contrasting three curves, the generalized stacking fault energy curves of the zigzag single-walled carbon nanotubes and the grapheme is similar to each other. The curvature effect of zigzag single-walled carbon nanotubes is not obvious.