Density functional study of the structural and electronic properties of tetra-aluminum oxide [image omitted] (3 n 8,=0,-1) clusters

doi:10.1080/00268976.2010.542777

IMR OpenIR

	Density functional study of the structural and electronic properties of tetra-aluminum oxide [image omitted] (3 n 8,=0,-1) clusters
	Zhong, Ming-Min 1; Kuang, Xiao-Yu 1,2; Wang, Huai-Qian 1; Li, Hui-Fang 1; Zhao, Ya-Ru 1
通讯作者	Kuang, Xiao-Yu(scu_kxy@163.com)
	2011
发表期刊	MOLECULAR PHYSICS
ISSN	0026-8976
卷号	109 期号:4 页码:603-612
摘要	The geometric structures, relative stabilities, and electronic properties of a series of tetra-aluminum oxide clusters, [image omitted] ([image omitted], [image omitted]), were systematically investigated using density functional theory calculations at the B3LYP level. The optimized geometries reveal a structural transition from a two-dimensional to a three-dimensional structure for n 5 for the neutral species, but the three-dimensional structures are preferable for all negative clusters with the exception of [image omitted]. The dissociation energy, the second difference energy and the highest occupied-lowest unoccupied molecular orbital gaps as a function of the cluster size exhibit a significant even-odd alternation phenomenon. It is found that the neutral [image omitted] cluster is relatively stable and exhibits strong chemical stability. Furthermore, the calculated (vertical and adiabatic) electron detachment energies are also compared with previous experimental data obtained from photoelectron spectra.
关键词	aluminum oxide clusters geometric structure relative stability electronic property
资助者	National Natural Science Foundation of China
DOI	10.1080/00268976.2010.542777
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[10774103] ; National Natural Science Foundation of China[10974138]
WOS研究方向	Physics
WOS类目	Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000287400900012
出版者	TAYLOR & FRANCIS LTD
引用统计	被引频次：10[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/105166
专题	中国科学院金属研究所
通讯作者	Kuang, Xiao-Yu
作者单位	1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Zhong, Ming-Min,Kuang, Xiao-Yu,Wang, Huai-Qian,et al. Density functional study of the structural and electronic properties of tetra-aluminum oxide [image omitted] (3 n 8,=0,-1) clusters[J]. MOLECULAR PHYSICS,2011,109(4):603-612.
APA	Zhong, Ming-Min,Kuang, Xiao-Yu,Wang, Huai-Qian,Li, Hui-Fang,&Zhao, Ya-Ru.(2011).Density functional study of the structural and electronic properties of tetra-aluminum oxide [image omitted] (3 n 8,=0,-1) clusters.MOLECULAR PHYSICS,109(4),603-612.
MLA	Zhong, Ming-Min,et al."Density functional study of the structural and electronic properties of tetra-aluminum oxide [image omitted] (3 n 8,=0,-1) clusters".MOLECULAR PHYSICS 109.4(2011):603-612.