Molecular dynamics simulation of nucleation process of single-walled carbon nanotubes from a metal cluster on a substrate

Abstract

Nucleation process of single-walled carbon nanotubes (SWNTs) from a transition metal cluster on a substrate is studied by using a classical molecular dynamics (MD) simulation. For describing the effect of the substrate, averaged one-dimensional Lennard-Jones potential is employed between the metal cluster and the bottom boundary of the simulation cell. The parameters of the averaged one-dimensional Lennard-Jones potential describe the different degree of wettability. Nucleation process of nanotube caps from Ni108, Ni250 and Ni500 clusters on a substrate are compared. Moreover, wettability of the Ni cluster and the Ni-Carbide cluster is compared by MD simulation of annealing process on a substrate. Finally, results are compared with the nucleation process of SWNT from a non-supported cluster for discussing of the role of the substrate at a nucleation stage of SWNT.