Medium-sized silicon oxide clusters by Si 3O 3-ring assembly

Abstract

Using Si 2O 2 rhombuses and Si 3O 3 rings as building blocks, we have investigated the structures of medium-sized silicon oxide clusters. Total energies of a series of Si 8O n and Si 12O n clusters with different growth motifs have been studied using first-principles calculations. Our studies discover a new motif for medium-sized silicon oxide clusters in a form of wheel-like structure composed of Si 3O 3 rings.