Geometrical Structures, Electronic States, and Stability of NinAl Clusters
文献类型：期刊论文
| 作者 | Wen, Jun-Qing1,2; Jiang, Zhen-Yi1; Li, Jun-Qian3; Cao, Li-Ke1; Chu, San-Yan4 |
| 刊名 | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
 |
| 出版日期 | 2010-06-01 |
| 卷号 | 110页码:1368-1375 |
| 关键词 | nickel-aluminum cluster structure stability |
| ISSN号 | 0020-7608 |
| DOI | 10.1002/qua.22235 |
| 英文摘要 | Density-functional with generalized gradient approximation (GGA) for the exchange-correlation potential has been used to calculate the energetically global-minimum geometries and electronic states of NinAl (n = 2-8) neutral clusters. Our calculations predict the existence of a number of previously unknown isomers. All structures may be derived from a substitution of a Ni atom at marginal positions by an Al atom in the Nin+1 cluster. Aluminum atom remains on the surface of the geometrical configurations. Moreover, these species prefer to adopt three-dimensional (3D) spacial forms at the smaller number of nickel atoms compared with the pure Nin+1 (n >= 3) configuration. Atomization energies per atom for NinAl (n = 2-8) have the same trend as the binding energies per atom for Ni-n (n = 3-9). The stabilization energies reveal that Ni5Al is the relatively most stable in this series, in comparison with the magnetic moment of pure metal nickel (0.6 mu(B)), the average magnetic moment of Ni atom increases in Ni-Al clusters except the Ni3Al. Moreover, except the case of Ni5Al, Ni average magnetic moment decreases when alloyed with Al atoms than that in pure Ni clusters, which originate the effective charge transferring from Al to Ni atoms. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 110: 1368-1375, 2010 |
| WOS关键词 | EFFECTIVE CORE POTENTIALS ; 1ST PRINCIPLES ; MOLECULAR CALCULATIONS ; ALUMINUM CLUSTERS ; ALLOYS ; TRANSFORMATION ; EXCHANGE ; BOND |
| 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:000276675900009 |
| 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/113462/32665]  |
| 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, Sch Sci, Xian 710065, 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 | Wen, Jun-Qing,Jiang, Zhen-Yi,Li, Jun-Qian,et al. Geometrical Structures, Electronic States, and Stability of NinAl Clusters[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2010,110:1368-1375. |
| APA | Wen, Jun-Qing,Jiang, Zhen-Yi,Li, Jun-Qian,Cao, Li-Ke,&Chu, San-Yan.(2010).Geometrical Structures, Electronic States, and Stability of NinAl Clusters.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,110,1368-1375. |
| MLA | Wen, Jun-Qing,et al."Geometrical Structures, Electronic States, and Stability of NinAl Clusters".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 110(2010):1368-1375. |
入库方式： OAI收割
来源：近代物理研究所
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