A molecular dynamics study of the effect of a substrate on catalytic metal clusters in nucleation process of single-walled carbon nanotubes

Yasushi Shibuta*, Shigeo Maruyama Department of Materials Engineering, The University of Tokyo 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan Department of Mechanical Engineering, The University of Tokyo 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan Abstract The effect of the substrate on catalytic metal clusters in nucleation process of single-walled carbon nanotubes was studied by classical molecular dynamics (MD) simulation. The melting point of a nickel cluster decreased with decreasing catalyst-substrate interaction. During clustering process of carbon atoms via a nickel cluster on a substrate, a layered structure of fcc(111) was formed parallel to the substrate and a graphene was also generated parallel to the layer in case of strong catalyst-substrate interaction while the orientation of nickel cluster was not affected by the substrate in case of weak interaction.