writer：Jie Xie, Qingzhong Xue (*), Huijuan Chen, Dan Xia, Cheng Lv, and Ming Ma
keywords：Carbon Nanotubes
source：期刊
specific source：J. Phys. Chem. C 2010, 114, 2100–2107
Issue time：2010年

Using molecular dynamics (MD) simulations, we focus on the influences of different solid surfaces and functional groups on the collapse of single-walled nanotubes (14, 14) (SWNTs). The results show that the SWNTs can fully collapse on Fe, Ni, and graphite surfaces, which may attribute to the strong metallicity of these surfaces, but partially collapse on the Si surface, and the deformation of SWNTs with different diameters on the Si surface is in line with previous investigations. Besides, with increasing oxygen concentration, the
deformation degree of SWNTs on Fe, FeO, and Fe2O3 surfaces decreases, which demonstrates that the deformation of SWNTs is mainly caused by the interaction between the SWNT and the metal atoms. Take -NH2-modified SWNT as an example. It is found that the modification coverage required for avoiding the collapse of the SWNTs varies for different surfaces. The interaction energies between Fe, Ni, graphite, and Si surfaces and -NH2-modified SWNTs linearly decrease with increasing functional group coverage. Forfour kinds of functional groups, -NH2 and -COOH have similar and better ability to avoid the collapse of the SWNTs; -CH3 has a worse ability; and the ability of -OH is the worst.