Atomic Structure of the Magic (ZnO)60 Cluster: First-Principles Prediction of a Sodalite Motif for ZnO Nanoclusters

Very recently, mass spectroscopy of ZnO clusters revealed a hitherto unknown (ZnO) 60 magic-number cluster with exceptional stability. Using first-principles approaches, we searched the most stable structures of medium-size (ZnO) n clusters by considering several possible structural motifs. Instead of the previously nominated nested cage for (ZnO) 60, we found a sodalite structure via coalescence of (ZnO) 12 cages, which was predicted to be a metastable phase in bulk ZnO solid. Due to the smaller influence of surface reconstruction, this sodalite motif is very competitive for larger (ZnO) n clusters up to n = 96.