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arXiv 0909.3373cond-mat.mes-hallcond-mat.mtrl-sci
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碳纳米管扭曲的分子动力学研究

Twisting Carbon Nanotubes: A Molecular Dynamics Study

Zhao Wang, Michel Devel, Bernard Dulmet

摘要:

我们用原子分子动力学方法模拟了碳纳米管的扭曲。计算了不同几何形状纳米管的单位长度的极限扭转角和变形能。结果表明,大管较难扭转,而小管具有较高的极限扭转比。对于多壁纳米管,锯齿形管比扶手椅形管能够承受更大的变形。我们观察了扭转过程中的表面变化。在断裂之前观察到结构缺陷的形成。

英文摘要:

We simulate the twist of carbon nanotubes using atomic molecular dynamic simulations. The ultimate twist angle per unit length and the deformation energy are calculated for nanotubes of different geometries. It is found that the big tube is harder to be twisted while the small tube exhibits higher ultimate twisting ratio. For multi-walled nanotubes, the zigzag tube is found to be able to stand more deformation than the armchair one. We observed the surface transformation during twisting. Formation of structural defects is observed prior to fracture.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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