Synthesis target structures for alkaline earth oxide clusters

Abstract

Knowing the possible structures of individual clusters in nanostructured materials is an important first step in their design. With previous structure prediction data for BaO nanoclusters as a basis, data mining techniques were used to investigate candidate structures for magnesium oxide, calcium oxide and strontium oxide clusters. The lowest-energy structures and analysis of some of their structural properties are presented here. Clusters that are predicted to be ideal targets for synthesis, based on being both the only thermally accessible minimum for their size, and a size that is thermally accessible with respect to neighbouring sizes, include global minima for: sizes n = 9, 15, 16, 18 and 24 for (MgO)n; sizes n = 8, 9, 12, 16, 18 and 24 for (CaO)n; the greatest number of sizes of (SrO)n clusters (n = 8, 9, 10, 12, 13, 15, 16, 18 and 24); and for (BaO)n sizes of n = 8, 10 and 16.