Influence of Dynamics on Magic Numbers for Silicon Clusters

Abstract

We present the results of over 90 tight-binding molecular-dynamics simulations of collisions between three- and five-atom silicon clusters, at a system temperature of 2000K. Much the most likely products are found to be two 'magic' four-atom clusters. We show that previous studies, which focused on the equilibrium binding energies of clusters of different sizes, are of limited relevance, and introduce a new effective binding energy which incorporates the highly anharmonic dynamics of the clusters. The inclusion of dynamics enhances the magic nature of both Si4 and Si6 and destroys that of Si7.