Structures, stabilities and properties of hollow (Al2O3)(n) clusters (n=10, 12, 16, 18, 24 and 33): Studied with density functional theory
YongBing Gu ( Lishui Coll, Dept Chem)
- 化学化工－已发表论文 
Following recent experimental work revealing the structural formation of hollow Al2O3 nanoparticles, we explored the most stable structures of several large clusters, (Al2O3)(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 Al2O3 growth process. The highest intensity IR frequency of calculated IR spectra for polyhedral hollow (Al2O3) agree well with the available bulk Al2O3 experimental results. Thus, this study may serve as good models for predicting or interpreting the properties of hollow Al2O3 nanoparticles.