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• W1968635510 abstract "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." @default.
• W1968635510 created "2016-06-24" @default.
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• W1968635510 date "2015-07-01" @default.
• W1968635510 modified "2023-09-26" @default.
• W1968635510 title "Structures, stabilities and properties of hollow (Al2O3)n clusters (n=10, 12, 16, 18, 24 and 33): Studied with density functional theory" @default.
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• W1968635510 doi "https://doi.org/10.1016/j.comptc.2015.03.027" @default.
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