Molecular Dynamics Study of Radial Corrugation in Carbon Nanotubes
Molecular Dynamics Study of Radial Corrugation in Carbon Nanotubes
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DOI：
10.1080/15376494.2012.761303
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发表时间：
2015-02
影响因子：
2.8
通讯作者：
H. Shima;Y. Umeno;Motohiro Sato
中科院分区：
文献类型：
--
作者：
H. Shima;Y. Umeno;Motohiro Sato
本文对静水压力下的多壁碳纳米管进行了分子动力学模拟，以阐明系统中新型的径向屈曲。全原子模拟表明，在数百兆帕斯卡或更小的临界压力下，初始圆形截面转变为花状波浪结构。这种径向屈曲称为径向波纹，它源于系统中三个相关能量的竞争：面内应变能、相邻管间范德华相互作用能和面外弯曲能。讨论了它们对碳纳米管物理性质可能产生的影响。
Molecular dynamics simulations of multiwalled carbon nanotubes under hydrostatic pressure are performed to elucidate the novel class of radial buckling in the systems. It is revealed by all-atom simulations that the initial circular cross section transforms into a flower-like wavy configuration at critical pressure on the order of hundreds mega pascals or less. This kind of radial buckling, called radial corrugation, originates from the competition of the three relevant energies in the system: in-plane strain energy, van der Waals interaction energy between adjacent tubes, and out-of-plane bending energy. Their possible consequences for physical properties of carbon nanotubes are also discussed.