Structures, stabilities and properties of hollow (Al2O3)n clusters (n = 10, 12, 16, 18, 24 and 33): Studied with density functional theory

Abstract Following recent experimental work revealing the structural formation of hollow Al 2 O 3 nanoparticles, we explored the most stable structures of several large clusters, (Al 2 O 3 ) n ( n  = 10, 12, 16, 18, 24 and 33). Using density functional theory, a comparative study of three hollow models was performed: fullerene-like, bubble-like and polyhedral structures. Within the size range studied, the polyhedral structures were found to be more stable than the fullerene-like and bubble-like structures. The binding energy increase as the cluster size increases, implying the polyhedral hollow clusters become more stable during the hollow Al 2 O 3 growth process. The highest intensity IR frequency of calculated IR spectra for polyhedral hollow (Al 2 O 3 ) n agree well with the available bulk Al 2 O 3 experimental results. Thus, this study may serve as good models for predicting or interpreting the properties of hollow Al 2 O 3 nanoparticles.