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

Molecular dynamics simulations are performed to investigate the chemical products of molecular ethylene-cluster beam deposition on diamond substrates at room temperature. The substrates are hydrogen-terminated diamond ~111! surfaces of varying sizes. The computational approach is molecular dynamics simulations with two different methods for determining the forces on the atoms: an empirical reactive empirical bond-order hydrocarbon potential and an order-N nonorthogonal tight-binding method. The results of these two approaches to thin-film nucleation through ethylene-cluster beam deposition are compared and contrasted. The results are used to determine the similarities, differences, advantages, and limitations of these two approaches. © 2002 American Institute of Physics. @DOI: 10.1063/1.1462609#