Potential model for silicon clusters

Abstract

An interatomic potential for silicon is proposed, which is a significant improvement over the Stillinger-Weber model. This potential is valid for clusters with more than six atoms, where π bonding is not significant because of the large degree of coordination. Guided by ab initio electronic calculations, we introduced four-body interactions to the potential, which were essential to give good agreement with the melting point of the crystal and the geometries and the energies of the ground and low metastable states of silicon clusters.