Computational research of Nin+1, Aln+1, AlnNi, AlnNi2 (n=1-7) clusters by density functional theory
文献类型:期刊论文
作者 | Wen, Jun-Qing1,2; Zhang, Jian-Min1; Chen, Guo-Xiang2; Mang, Cheng-Ju2; Wen, Zhen-Yi3 |
刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
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出版日期 | 2016-07-15 |
卷号 | 1088页码:44-51 |
关键词 | Aluminum-nickel Density functional theory Structure Stability Magnetic properties |
ISSN号 | 2210-271X |
DOI | 10.1016/j.comptc.2016.05.004 |
英文摘要 | The geometrical structures, relative stability and magnetic properties of AlnNi and AlnNi2 have been calculated under density functional theory (DFT) framework. The geometrical evolution of AlnNi clusters is capping an Al atom in the Aln-1Ni clusters, where Ni atoms locate at the center position with larger coordination number. The most energetically structures of AlnNi2 (n = 1-6) clusters can be obtained by Nin+2 clusters. It is found that Al6Ni and Al6Ni2 clusters have higher relative stability than neighboring clusters. The analysis of Mulliken charges imply that charges are transferred from Al atoms to Ni atoms. (C) 2016 Elsevier B.V. All rights reserved. |
WOS关键词 | ELECTRONIC-PROPERTIES ; ALUMINUM CLUSTERS ; DOPED ALUMINUM ; AB-INITIO ; AL-N ; STABILITY ; STATES ; 1ST-PRINCIPLES ; EVOLUTION ; ISOMERS |
资助项目 | National Natural Science Foundation of China[11247229] ; National Natural Science Foundation of China[11104175] ; National Natural Science Foundation of China[11304246] ; Scientific Research Program Fund by Shaanxi Provincial Education Department[2013JK0629] ; Scientific Research Program Fund by Shaanxi Provincial Education Department[15JK1578] ; Shaanxi Province Science and Technology Foundation[2014KJXX-70] ; Natural Science Basic Research Plan in Shaanxi Province of China[2014JQ6206] |
WOS研究方向 | Chemistry |
语种 | 英语 |
WOS记录号 | WOS:000377730000005 |
出版者 | ELSEVIER SCIENCE BV |
资助机构 | National Natural Science Foundation of China ; Scientific Research Program Fund by Shaanxi Provincial Education Department ; Shaanxi Province Science and Technology Foundation ; Natural Science Basic Research Plan in Shaanxi Province of China |
源URL | [http://119.78.100.186/handle/113462/42859] ![]() |
专题 | 中国科学院近代物理研究所 |
通讯作者 | Wen, Jun-Qing |
作者单位 | 1.Shaanxi Normal Univ, Coll Phys & Informat Technol, Xian 710062, Peoples R China 2.Xian Shiyou Univ, Coll Sci, Xian 710065, Peoples R China 3.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China |
推荐引用方式 GB/T 7714 | Wen, Jun-Qing,Zhang, Jian-Min,Chen, Guo-Xiang,et al. Computational research of Nin+1, Aln+1, AlnNi, AlnNi2 (n=1-7) clusters by density functional theory[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2016,1088:44-51. |
APA | Wen, Jun-Qing,Zhang, Jian-Min,Chen, Guo-Xiang,Mang, Cheng-Ju,&Wen, Zhen-Yi.(2016).Computational research of Nin+1, Aln+1, AlnNi, AlnNi2 (n=1-7) clusters by density functional theory.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1088,44-51. |
MLA | Wen, Jun-Qing,et al."Computational research of Nin+1, Aln+1, AlnNi, AlnNi2 (n=1-7) clusters by density functional theory".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1088(2016):44-51. |
入库方式: OAI收割
来源:近代物理研究所
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