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 | M. M. Zhong ; X. Y. Kuang ; H. Q. Wang ; H. F. Li ; Y. R. Zhao |
| 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 molecular-orbital methods al3on-n=1-3 clusters gaussian-basis sets photoelectron-spectroscopy conductivity alo2 |
| ISSN号 | 0026-8976 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30978]  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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