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

abstract

• 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.

authors

• Balbuena, Perla

published proceedings

• J Mol Model

author list (cited authors)

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

citation count

• 42

complete list of authors

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

publication date

• January 2007

publisher

• Springer Nature  Publisher

published in

• Journal of Molecular Modeling  Journal

keywords

• Carbon Dioxide
• Carbon Monoxide
• Computer Simulation
• Models, Chemical
• Nanotubes, Carbon
• Nickel
• Quantum Theory

PubMed Central ID

• 17347824

Digital Object Identifier (DOI)

• 10.1007/s00894-007-0188-5

start page

• 595

end page

• 600

volume

• 13

issue

• 5

URL

• http://dx.doi.org/10.1007/s00894-007-0188-5