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	Structures, stabilities and properties of hollow (Al2O3)(n) clusters (n=10, 12, 16, 18, 24 and 33): Studied with density functional theory
	YongBing Gu ; NaiXiao Xu ; MengHai Lin ; Lin MH(林梦海) ; Kai Tan ; Tan K(谭凯)
	2015-07-01
关键词	Density functional calculations Al2O3 Hollow nanoparticles
英文摘要	通讯作者地址: Tan, K; 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.; National Science Foundation of China 20873107 National Fund for Fostering Talents of Basic Science (NFFTBS) J1030415
语种	英语
出版者	ELSEVIER SCIENCE BV
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/85019]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	YongBing Gu,NaiXiao Xu,MengHai Lin,et al. Structures, stabilities and properties of hollow (Al2O3)(n) clusters (n=10, 12, 16, 18, 24 and 33): Studied with density functional theory[J],2015.
APA	YongBing Gu,NaiXiao Xu,MengHai Lin,林梦海,Kai Tan,&谭凯.(2015).Structures, stabilities and properties of hollow (Al2O3)(n) clusters (n=10, 12, 16, 18, 24 and 33): Studied with density functional theory..
MLA	YongBing Gu,et al."Structures, stabilities and properties of hollow (Al2O3)(n) clusters (n=10, 12, 16, 18, 24 and 33): Studied with density functional theory".(2015).

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