Thin-film nucleation through molecular cluster beam deposition: Comparison of tight-binding and many-body empirical potential molecular dynamics simulations

The chemical products of moleuclar ethylene-cluster beam deposition on diamond substrates were investigated at room temperature using molecular dynamic simulations. Hydrogen-terminated diamond surfaces of varying sizes served as substrates for the experiments. The results of two approaches based on an empirical reactive empirical bond-order hydrocarbon potential and an order N nonorthogonal tight-binding method were compared. The similarities, differences, limitations and advantages of the two approaches were analyzed.