title: Molecular dynamics study of the initial stages of catalyzed single-wall carbon nanotubes growth: force field development.
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.affiliation: Department of Chemical Engineering, Texas A&M University, College Station, TX 77843, USA.
authors.forename: Alberto
authors.initials: A
authors.lastname: Martinez-Limia
authors.forename: Jin
authors.initials: J
authors.lastname: Zhao
authors.forename: Perla B
authors.initials: PB
authors.lastname: Balbuena
mesh_terms: D002245:Carbon Dioxide / Q000737:chemistry; D002248:Carbon Monoxide / Q000737:chemistry; D003198:Computer Simulation; D008956:Models, Chemical; D037742:Nanotubes, Carbon / Q000737:chemistry*; D009532:Nickel / Q000737:chemistry; D011789:Quantum Theory
chemical_list: D037742:Nanotubes, Carbon; D002245:Carbon Dioxide; D009532:Nickel; D002248:Carbon Monoxide