Theoretical study of medium-sized clusters of (Al2O3)n – From single cage to core–shell cage

Recent theoretical studies show that the most stable structures for (Al2O3)n clusters (n ⩽ 30) are hollow polyhedral cage and cage-dimer clusters. Density functional theory calculations were performed a comparative study of the medium-sized (Al2O3)n clusters, in which structures and stability are predicted. Medium-sized (Al2O3)n clusters with core–shell structures have high stability and bonding properties, so they may serve as good models for predicting or interpreting novel properties of Al2O3 core–shell nanoparticles.