Theoretical study of medium-sized clusters of (Al 2O 3) n – From single cage to core–shell cage

Abstract

Recent theoretical studies show that the most stable structures for (Al 2O 3) 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 (Al 2O 3) n clusters, in which structures and stability are predicted. Medium-sized (Al 2O 3) 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 Al 2O 3 core–shell nanoparticles.