分子动力学模拟碳纳米管与金属表面的相互作用.pdfVIP

2100 J. Phys. Chem. C 2010, 114, 2100–2107 Influence of Solid Surface and Functional Group on the Collapse of Carbon Nanotubes Jie Xie, Qingzhong Xue,* Huijuan Chen, Dan Xia, Cheng Lv, and Ming Ma College of Physics Science and Technology, China UniVersity of Petroleum, Dongying, Shandong 257061, People’s Republic of China Recei Ved: NoVember 8, 2009; ReVised Manuscript ReceiVed: December 18, 2009 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 Fe O surfaces decreases, which demonstrates that the 2 3 deformation of SWNTs is mainly caused by the interaction between the SWNT and the metal atoms. Take -NH -modified SWNT as an example. It is found that the modification coverage required for avoiding the 2 collapse of the SWNTs varies for different surfaces. The interaction energies between Fe, Ni, graphite, and Si surfaces and -NH -modified SWNTs linearly decrease with increasing functional group coverage. For