Density Functional Theory Study of Geometry and Stability of Small Zr-n (n=2-10) Clusters
文献类型：期刊论文
| 作者 | Wang, Xiao-Qing1,2; Jiang, Zhen-Yi1; Li, Jun-Qian3; He, Qing-Li1; Chu, San-Yan4 |
| 刊名 | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
 |
| 出版日期 | 2011 |
| 卷号 | 111页码:182-190 |
| 关键词 | zirconium clusters density functional theory structures and properties |
| ISSN号 | 0020-7608 |
| DOI | 10.1002/qua.22402 |
| 英文摘要 | Geometric structures, electronic properties, and stabilities of small Zr-n and Zr-n(+) (n = 2-10) clusters have been investigated using density functional theory with effective core potential LanL2DZ basis set. For both neutral and charged systems, several isomers and different multiplicities were studied to determine the lowest energy structures. Many most stable states with high symmetry were found for small Zrn clusters. The most stable structures and symmetries of Zr-n(+) clusters are the same as the neutral ones except n = 4 and 7. We found that the clusters with n > 3 possess highly compact structures. The clusters are inclined to form the caged-liked geometry containing pentagonal structures for n > 8, which is in favor of energy. From the formation energy and second-order energy difference, we obtained that 2-, 5-, 7-atoms of neutral and 4-, 7-atoms cationic clusters are the magic numbers. Furthermore, the highest occupied molecular orbital-lowest unoccupied molecular orbital gaps display that the Zr-3, Zr-6, Zr-4(+), and Zr-9(+) are more stable in chemical stability. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 111: 182-190, 2011 |
| WOS关键词 | SMALL TITANIUM CLUSTERS ; ELECTRONIC STATES ; SPECTROSCOPY |
| 资助项目 | National Science Foundation of China[10647008] ; National Science Council of Taiwan[952113M007034MY2] |
| WOS研究方向 | Chemistry ; Mathematics ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000284215500018 |
| 出版者 | WILEY-BLACKWELL |
| 资助机构 | National Science Foundation of China ; National Science Council of Taiwan |
| 源URL | [http://119.78.100.186/handle/113462/33464]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Jiang, Zhen-Yi |
| 作者单位 | 1.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China 2.NW Univ Xian, Coll Chem & Mat Sci, Xian 710069, Peoples R China 3.Fuzhou Univ, Coll Chem & Chem Engn, Fuzhou 350002, Peoples R China 4.Natl Tsing Hua Univ, Dept Chem, Hsinchu 30013, Taiwan |
| 推荐引用方式 GB/T 7714 | Wang, Xiao-Qing,Jiang, Zhen-Yi,Li, Jun-Qian,et al. Density Functional Theory Study of Geometry and Stability of Small Zr-n (n=2-10) Clusters[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2011,111:182-190. |
| APA | Wang, Xiao-Qing,Jiang, Zhen-Yi,Li, Jun-Qian,He, Qing-Li,&Chu, San-Yan.(2011).Density Functional Theory Study of Geometry and Stability of Small Zr-n (n=2-10) Clusters.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,111,182-190. |
| MLA | Wang, Xiao-Qing,et al."Density Functional Theory Study of Geometry and Stability of Small Zr-n (n=2-10) Clusters".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 111(2011):182-190. |
入库方式： OAI收割
来源：近代物理研究所
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