基于Tersoff相互作用势的单壁碳纳米管(10,10)的晶格动力学计算

摘要

It's the first time to apply Tersoffs covalent-bonding formalism[1] onto the single-wall carbon nanotube in out investigation of lattice dynamic.For the convenience of collecting data,we choose the armchair (10,10).We find that our result agrees excellently with the reported experimental data[2-3].%文章首次尝试了使用Tersoff的共价键公式用于研究单壁碳纳米管的晶格动力学性质,在文中为了便于收集数据及对照,选择了已有报道的扶手椅型单壁碳纳米管(10,10)为对象进行了计算.计算证明用该方法得到的结果与实验数据符合得非常理想.