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

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	Density functional study of the structural and electronic properties of tetra-aluminum oxide image omitted (3 n 8,=0,-1) clusters
	M. M. Zhong; X. Y. Kuang; H. Q. Wang; H. F. Li; Y. R. Zhao
	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.
部门归属	[zhong, ming-min; kuang, xiao-yu; wang, huai-qian; li, hui-fang; zhao, ya-ru] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [kuang, xiao-yu] acad sinica, int ctr mat phys, shenyang 110016, peoples r china.;kuang, xy (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;scu_kxy@163.com
关键词	Aluminum Oxide Clusters Geometric Structure Relative Stability Electronic Property Molecular-orbital Methods Al3on-n=1-3 Clusters Gaussian-basis Sets Photoelectron-spectroscopy Conductivity Alo2
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30978
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	M. M. Zhong,X. Y. Kuang,H. Q. Wang,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	M. M. Zhong,X. Y. Kuang,H. Q. Wang,H. F. Li,&Y. R. Zhao.(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	M. M. Zhong,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.