A molecular dynamics study of the graphitization ability of transition metals for catalysis of carbon nanotube growth via chemical vapor deposition

The graphitization ability of several transition metals used as catalysts for carbon nanotube growth via chemical vapor deposition has been investigated via classical molecular dynamics simulation on planar crystalline metal surfaces and metal nanoclusters. Close-packed facets are shown to be a good template for reconstructing graphene structure since they exhibit some degree of epitaxy with hexagonal carbon network. Moreover, the interaction energy between an iron cluster and graphene sheet was found to be higher than for clusters comprising cobalt or nickel, since the high energy of graphene due to induced defects is stabilized by interaction with surface of iron cluster.