Chemical Modification: an Effective Way of Avoiding the Collapse of SWNTs on Al Surface Revealed by Molecular Dynamics Simulations

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  • J. Xie, Denmark
  • Q. Z. Xue, Denmark
  • K. Y. Yan, Denmark
  • H. J. Chen, Denmark
  • D. Xia, Denmark
  • M. D. Dong
  • Interdisciplinary Nanoscience Center
The rapid collapse of intrinsic single-walled carbon nanotube (SWNT) on the aluminum surface is observed using molecular dynamics simulation. The collapsing threshold is similar to 10 angstrom, and the length has no influence on its collapse. Furthermore, we report that the structural stability of cylindrical SWNTs oil the aluminum surface can be improved through the surface modification method. The stability of SWNTs call 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.
Original languageEnglish
JournalJournal of Physical Chemistry Part C: Nanomaterials and Interfaces
Publication statusPublished - 2009

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