Molecular-dynamics simulation of silicon clusters

Abstract

A molecular-dynamics simulation of 10- to 32-silicon-atom clusters was carried out using the potential of Stillinger and Weber [Phys. Rev. B 31, 5262 (1985)] including two- and three-atom contributions. Both neutral and positively charged clusters were examined to determine their corresponding minimum-energy configurations. The cluster-growth sequence is obtained with these cluster configurations which resulted from quenches of each equilibrated N-atom cluster configuration at finite temperatures to low temperature. Cooling and heating experiments were carried out up to temperatures of about 1500 K showing that the solid-liquid phase transition is smeared in these isolated small clusters. Analysis of the pair correlation function g(r) and of the density distribution of angles between bonds offer a convenient way to observe the local order in these small systems.