School of Civil Engineering and Mechanics, Huazhong University of Science and Technology, Wuhan, Hubei, People's Republic of China.
Nanotechnology. 2010 Mar 26;21(12):125704. doi: 10.1088/0957-4484/21/12/125704. Epub 2010 Mar 2.
This paper investigates the effect of intertube van der Waals interaction on the stability of pristine and covalently functionalized carbon nanotubes under axial compression, using molecular mechanics simulations. After regulating the number of inner layers of the armchair four-walled (5, 5)@(10, 10)@(15, 15)@(20, 20) and zigzag four-walled (6, 0)@(15, 0)@(24, 0)@(33, 0) carbon nanotubes, the critical buckling strains of the corresponding tubes are calculated. The results show that each of the three inner layers in the functionalized armchair nanotube noticeably contributes to the stability of the outermost tube, and together increase the critical strain amplitude by 155%. However, the three inner layers in the corresponding pristine nanotube, taken together, increase the critical strain of the outermost tube by only 23%. In addition, for both the pristine and functionalized zigzag nanotubes, only the (24, 0) layer, among the three inner layers, contributes to the critical strain of the corresponding outermost tube, by 11% and 29%, respectively. The underlying mechanism of the enhanced stability related to nanotube chirality and functionalization is analyzed in detail.
本文使用分子力学模拟研究了管间范德华相互作用对轴向压缩下原始和共价功能化碳纳米管稳定性的影响。通过调节扶手椅四壁（5,5）@（10,10）@（15,15）@（20,20）和锯齿形四壁（6,0）@（15,0）@（24,0）@（33,0）碳纳米管的内层数，计算了相应管的临界失稳应变。结果表明，功能化扶手椅纳米管的每一个内三层都显著提高了最外层管的稳定性，使临界应变幅度增加了 155%。然而，相应原始纳米管的三个内层一起仅将最外层管的临界应变增加了 23%。此外，对于原始和功能化的锯齿形纳米管，仅（24,0）层在三个内层中对相应最外层管的临界应变有贡献，分别提高了 11%和 29%。详细分析了与纳米管手性和功能化相关的增强稳定性的潜在机制。
