Global geometry optimization of small silicon clusters with empirical potentials and at the DFT level

Abstract

We have performed global parameter optimization of selected empirical potentials for silicon, resulting in improved performance for small to medium-sized silicon clusters, as judged by a comparison of globally optimized cluster structures to the structures accepted in the literature for the size range up to n = 10. Using global cluster structure optimizations with the resulting optimized model potential and ensuing local optimizations at the DFT level, we could find improved proposals for global minimum structures in the size region n = 10–16. This study confirms the applicability of our general global cluster optimization strategy for still larger silicon clusters.