Molecular dynamics study of the initial stages of catalyzed single-wall carbon nanotubes growth: force field development. Academic Article uri icon


  • Effective force fields for Ni-C interactions developed by Yamaguchi and Maruyama for the formation of metallofullerenes are modified to simulate the catalyzed growth of single-wall carbon nanotubes on Ni(n) clusters with n >20, and the reactive empirical bond order Brenner potential for C-C interactions is also revised to include the effect of the metal atoms on such interactions.

published proceedings

  • J Mol Model

author list (cited authors)

  • Martinez-Limia, A., Zhao, J., & Balbuena, P. B.

complete list of authors

  • Martinez-Limia, Alberto||Zhao, Jin||Balbuena, Perla B

publication date

  • January 1, 2007 11:11 AM