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

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 increased with increasing catalyst–substrate interaction. During clustering process of carbon atoms via a nickel cluster on a substrate, a layered structure of fcc(1 1 1) 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.