使用分子动力学方法对单壁碳纳米管高温下的结构进行了计算机模拟.对扶手椅结构(10,10)和(20,20)的单壁碳纳米管进行了模拟,结果表明,碳纳米管开头端由于能量弛豫过程,直径比内部略大,在温度逐渐升高之后,构成纳米管的碳原子逐渐偏离晶格位置,小直径的碳纳米管在3 000K温度之下结构是稳定的;直径小的碳纳米管的高温热稳定性比直径大的碳纳米管要好.
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