Molecular dynamics simulations of the torsional instability of carbon nanotubes filled with hydrogen or silicon atoms
Molecular dynamics simulations of the torsional instability of carbon nanotubes filled with hydrogen or silicon atoms
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DOI：
10.1063/1.2840165
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发表时间：
2008-01
影响因子：
4
通讯作者：
Quan Wang;K. M. Liew;V. Varadan
中科院分区：
文献类型：
--
作者：
Quan Wang;K. M. Liew;V. Varadan
用分子动力学方法研究了单壁碳纳米管中氢原子和硅原子的扭转屈曲。在较低的扭转角下，观察到半填充原子在管中形成同心层状原子团簇。然而，在较高的扭转角下发现了伴随扭转屈曲的溢出现象，这揭示了完全填充氢原子和硅原子对碳纳米管稳定性的影响。碳纳米管充满外来原子时，其临界扭转角较高，这是由于原子链结构断裂所需的额外能量。
Torsional buckling of single-walled carbon nanotubes filled with hydrogen or silicon atoms via molecular dynamics is reported. The formation of a concentric layered atomic cluster in the tubes with the half filled atoms is observed at a lower torsional angle. However, a spill-over phenomenon accompanied by torsional buckling is found at a higher torsional angle that reveals the effect that being fully filled with hydrogen and silicon atoms has on the stability of carbon nanotubes. The higher critical torsional angle of carbon nanotubes fully filled with foreign atoms is attributed to the extra energy necessary to break the atomic chain structure.