Chemical Modification: an Effective Way of Avoiding the Collapse of SWNTs on Al Surface Revealed by Molecular Dynamics Simulations
writer：Jie Xie, Qingzhong Xue(*), Keyou Yan, Huijuan Chen, Dan Xia, and Mingdong Dong(*)
keywords：Chemical Modification
source：期刊
specific source：J. Phys. Chem. C 2009, 113, 14747–14752
Issue time：2009年
The rapid collapse of intrinsic single-walled carbon nanotube (SWNT) on the aluminum surface is observed using molecular dynamics simulation. The collapsing threshold is ∼10 Å, and the length has no influence on its collapse. Furthermore, we report that the structural stability of cylindrical SWNTs on the aluminum surface can be improved through the surface modification method. The stability of SWNTs can be enhanced by increasing the modification coverage. When the modification coverage exceeds 3.3% and 3.8% coverage, respectively, both amidogen- and carboxyl-modified SWNTs can basically maintain the cylindrical structure in our described systems. The results also show that, to avoid SWNTs collapse by chemical modification, the longer and larger SWNTs are, the more modification coverage SWNTs require, and vice versa. Our method allows potentially used modified SWNTs as nanocontainers for maintaining or transporting molecules, etc.
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