Geometrical structure, electronic states and stability of NinAl+ clusters
文献类型：期刊论文
| 作者 | Wen, Jun-Qing1,2; Jiang, Zhen-Yi1; Hou, Yu-Qing1; Li, Jun-Qian3; Chu, San-Yan4 |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2010-06-15 |
| 卷号 | 949页码:91-95 |
| 关键词 | Nickel-aluminum canons Cluster Structure Stability |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2010.03.010 |
| 英文摘要 | Various structural possibilities for binary alloy NinAl+ (n = 1-8) cationic isomers have been investigated using density functional method (BPW91) with the effective core potential LanL2DZ basis set. Our calculations predicted the existence of a number of previously unknown isomers. The charged-induced structural changes in these cations have been discussed. With Nin+1 forming base, replacing a Ni atom at marginal positions by an Al atom would be helpful to find the stable structures of NinAl+ cationic clusters and neutral NinAl clusters quickly and correctly. The resulting geometries show that the aluminum atom remains on the surface of the clusters. Moreover, the obtained clusters prefer to adopt three-dimensional (3D) structures at the smaller number of nickel atoms compared with the pure Nin+1 clusters (n >= 3), the tetragonal and pentagonal configurations are favored energetically when n > 5. The most stable structures of NinAl+ clusters are same as the neutral ones except n = 7. The analysis of stabilization energies reveals that Ni5Al+ and Ni4Al+ clusters are the relatively most stable in this series. (C) 2010 Elsevier B.V. All rights reserved. |
| WOS关键词 | 1ST PRINCIPLES ; ALLOY FORMATION ; ABSORPTION ; CATIONS ; SILVER ; GOLD |
| 资助项目 | National Science Foundation of China[10647008] ; National Science Foundation of China[50971099] ; Provincial Division of Science and Technology of Shaanxi province, China[09JK752] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000278161300015 |
| 出版者 | ELSEVIER SCIENCE BV |
| 资助机构 | National Science Foundation of China ; Provincial Division of Science and Technology of Shaanxi province, China |
| 源URL | [http://119.78.100.186/handle/113462/33180]  |
| 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.Xian Shiyou Univ, Coll Sci, Xian 710065, Peoples R China 3.Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China 4.Natl Tsing Hua Univ, Dept Chem, Hsinchu 30013, Taiwan |
| 推荐引用方式 GB/T 7714 | Wen, Jun-Qing,Jiang, Zhen-Yi,Hou, Yu-Qing,et al. Geometrical structure, electronic states and stability of NinAl+ clusters[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2010,949:91-95. |
| APA | Wen, Jun-Qing,Jiang, Zhen-Yi,Hou, Yu-Qing,Li, Jun-Qian,&Chu, San-Yan.(2010).Geometrical structure, electronic states and stability of NinAl+ clusters.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,949,91-95. |
| MLA | Wen, Jun-Qing,et al."Geometrical structure, electronic states and stability of NinAl+ clusters".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 949(2010):91-95. |
入库方式： OAI收割
来源：近代物理研究所
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