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利用PM3方法对不同直径(1．6-40．7A)、长度(1．2-20．9A)和类型(扶手椅型、锯齿型及手性型)的开口单壁纳米管的热力学稳定性进行了系统研究。结果表明:直径大于10 A的比较稳定;扶手椅型比其他类型的稳定;直径相同时,长度长的比短的稳定;原子数相同时,具有适当长径比的结构较为稳定;扶手椅型的电子结构主要取决于纳米管的长度,而锯齿型则取决于管的直径。所得结论与其它量化计算结果以及实验观测相符合。
Thermodynamic stability of open-walled single-walled nanotubes with different diameters (1.6-40.7A), lengths (1.2-20.9A) and types (armchair, zigzag and chiral) Conducted a systematic study. The results show that: the diameter is more stable than 10 A; the armchair is more stable than other types; the length is shorter than the other with the same diameter; the structure with stable aspect ratio is stable when the number of atoms is the same; The electronic structure depends mainly on the nanotube length, while the zigzag pattern depends on the tube diameter. The conclusion is consistent with other quantitative calculation results and experimental observations.