Design and energetic characterization of ZnO clusters from first-principles calculations

Abstract

The energetics, stable configurations and electronic structures of the (ZnO)n clusters for n ranging from 9 to 64 have been studied by using first-principles calculations. The formation energy of the bubble-like (b-)clusters decreases with the increase of cluster size n, and exhibits an approximately linear relationship to 1/n for n>16. The b-clusters are energetically more favorable than the wurzite-derived (w-)clusters for n<26, but become less stable than the w-clusters for n⩾26. The HOMO-LUMO gap of the w-clusters is narrower than that of the b-clusters.