Theoretical study of medium-sized clusters of (Al2O3)n – From single cage to core–shell cage
Computational and Theoretical Chemistry(2012)
Abstract
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.
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Key words
Density functional calculations,Al2O3,Core–shell
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