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Geometries, stabilities, and electronic properties of gold-magnesium (AunMg) bimetallic clusters
Li, Yan-Fang1; Kuang, Xiao-Yu1,3; Wang, Su-Juan1; Li, Yang2; Zhao, Ya-Ru1
Corresponding AuthorKuang, Xiao-Yu(scu_kuang@163.com)
2011-05-02
Source PublicationPHYSICS LETTERS A
ISSN0375-9601
Volume375Issue:18Pages:1877-1882
AbstractThe geometrical structures, relative stabilities, and electronic properties of bimetallic AunMg (n = 1-8) clusters have been systematically investigated by means of first-principle density functional theory. The results show that the ground-state isomers have planar structures for n = 1-7. Here, the calculated fragmentation energies, the second-order difference of energies, the highest occupied-lowest unoccupied molecular orbital energy gaps, and the hardness exhibit a pronounced odd-even alternation, manifesting that the clusters, especially Au2Mg, with even-number gold atoms have a higher relative stability. On the basis of natural population analysis, the charge transfer and magnetic moment are also discussed. (C) 2011 Elsevier B.V. All rights reserved.
KeywordAunMg cluster Density functional theory Relative stability Natural population analysis
Funding OrganizationEducation Ministry of China ; National Natural Science Foundation of China
DOI10.1016/j.physleta.2011.03.036
Indexed BySCI
Language英语
Funding ProjectEducation Ministry of China[20050610011] ; National Natural Science Foundation of China[10774103] ; National Natural Science Foundation of China[10974138]
WOS Research AreaPhysics
WOS SubjectPhysics, Multidisciplinary
WOS IDWOS:000290597900007
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:19[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/103557
Collection中国科学院金属研究所
Corresponding AuthorKuang, Xiao-Yu
Affiliation1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
2.Sichuan Univ, Dept Optoelect Sci & Technol, Chengdu 610065, Peoples R China
3.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
Recommended Citation
GB/T 7714
Li, Yan-Fang,Kuang, Xiao-Yu,Wang, Su-Juan,et al. Geometries, stabilities, and electronic properties of gold-magnesium (AunMg) bimetallic clusters[J]. PHYSICS LETTERS A,2011,375(18):1877-1882.
APA Li, Yan-Fang,Kuang, Xiao-Yu,Wang, Su-Juan,Li, Yang,&Zhao, Ya-Ru.(2011).Geometries, stabilities, and electronic properties of gold-magnesium (AunMg) bimetallic clusters.PHYSICS LETTERS A,375(18),1877-1882.
MLA Li, Yan-Fang,et al."Geometries, stabilities, and electronic properties of gold-magnesium (AunMg) bimetallic clusters".PHYSICS LETTERS A 375.18(2011):1877-1882.
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