Fragmentation of silicon microclusters: A molecular-dynamics study

A detailed molecular-dynamics (MD) study has been performed to (i) enumerate ground-state and finite-temperature structures and (ii) investigate the nature of fragmentation for SiN clusters (N=214), using the Stillinger-Weber three-body interaction potential. We investigate all underlying mechanically stable structures visited by the system in the equilibrium state. Results indicate that the presence of magic numbers, unusually stable finite-temperature clusters Si4, Si6, and Si10 as determined by the photofragmentation experiment of Bloomfield, Freeman, and Brown is dependent upon the topology and energetics of high-energy bound structures rather than upon the structure and ground-state energies at zero temperature. © 1987 The American Physical Society.