| Density functional study of the structural and electronic properties of tetra-aluminum oxide [image omitted] (3 n 8,=0,-1) clusters | |
| Zhong, Ming-Min1; Kuang, Xiao-Yu1,2; Wang, Huai-Qian1; Li, Hui-Fang1; Zhao, Ya-Ru1 | |
| Corresponding Author | Kuang, Xiao-Yu(scu_kxy@163.com) |
| 2011 | |
| Source Publication | MOLECULAR PHYSICS
 |
| ISSN | 0026-8976 |
| Volume | 109Issue:4Pages:603-612 |
| Abstract | 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. |
| Keyword | aluminum oxide clusters geometric structure relative stability electronic property |
| Funding Organization | National Natural Science Foundation of China |
| DOI | 10.1080/00268976.2010.542777 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | National Natural Science Foundation of China[10774103] ; National Natural Science Foundation of China[10974138] |
| WOS Research Area | Physics |
| WOS Subject | Physics, Atomic, Molecular & Chemical |
| WOS ID | WOS:000287400900012 |
| Publisher | TAYLOR & FRANCIS LTD |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/105166 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Kuang, Xiao-Yu |
| Affiliation | 1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China |
| Recommended Citation 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. |
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