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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
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
DOI10.1016/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.

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来源：近代物理研究所

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