Density functional study of the structural and electronic properties of tetra-aluminum oxide [image omitted] (3 n 8,=0,-1) clusters
文献类型：期刊论文
| 作者 | Zhong, Ming-Min2; Kuang, Xiao-Yu1,2; Wang, Huai-Qian2; Li, Hui-Fang2; Zhao, Ya-Ru2 |
| 刊名 | MOLECULAR PHYSICS
 |
| 出版日期 | 2011 |
| 卷号 | 109期号:4页码:603-612 |
| 关键词 | aluminum oxide clusters geometric structure relative stability electronic property |
| ISSN号 | 0026-8976 |
| DOI | 10.1080/00268976.2010.542777 |
| 通讯作者 | Kuang, Xiao-Yu(scu_kxy@163.com) |
| 英文摘要 | 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. |
| 资助项目 | National Natural Science Foundation of China[10774103] ; National Natural Science Foundation of China[10974138] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000287400900012 |
| 出版者 | TAYLOR & FRANCIS LTD |
| 资助机构 | National Natural Science Foundation of China |
| 源URL | [http://ir.imr.ac.cn/handle/321006/105165]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Kuang, Xiao-Yu |
| 作者单位 | 1.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China 2.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, 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. |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。