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Geometries, stabilities, and magnetic properties of Cr@Au-n (n = 1-8) clusters: Density functional theory study
Die Dong1,2; Kuang Xiao-Yu2,3; Guo Jian-Jun1; Zheng Ben-Xia1
Corresponding AuthorDie Dong(science_dd@163.com)
2010-11-15
Source PublicationPHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
ISSN0378-4371
Volume389Issue:22Pages:5216-5222
AbstractThe geometries, stabilities, and magnetic properties of Cr@Au-n (n = 1-8) clusters have been studied by means of a density functional method PW91P86 and a LanL2DZ basis set. It is found that the Cr atom in the lowest energy Cr@Au-n isomers tend to occupy the most highly coordinated position and the ground state configuration of the Cr@Au-n clusters favor a planar structure, except for n = 1. Maximum peaks are observed for the ground state Cr@Au-n clusters at n = 1, 5 on the size dependence of second-order energy differences, fragmentation energies, and HOMO-LUMO energy gaps, implying that the AuCr and Au5Cr clusters are magic clusters with relatively higher chemical stability. The magnetism calculations for the most stable Cr@Au-n clusters, which have a charge transfer from chromium atom to gold atoms, demonstrate that the total magnetic moment of the clusters is mainly localized on the Cr atom. (C) 2010 Elsevier B.V. All rights reserved.
KeywordAunCr clusters Geometrical structure Relative stability Magnetic property
Funding OrganizationXihua University
DOI10.1016/j.physa.2010.07.019
Indexed BySCI
Language英语
Funding ProjectXihua University[Zg0723304]
WOS Research AreaPhysics
WOS SubjectPhysics, Multidisciplinary
WOS IDWOS:000283405300011
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/102535
Collection中国科学院金属研究所
Corresponding AuthorDie Dong
Affiliation1.Xihua Univ, Sch Phys & Chem, Chengdu 610039, Peoples R China
2.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
3.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
Recommended Citation
GB/T 7714
Die Dong,Kuang Xiao-Yu,Guo Jian-Jun,et al. Geometries, stabilities, and magnetic properties of Cr@Au-n (n = 1-8) clusters: Density functional theory study[J]. PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS,2010,389(22):5216-5222.
APA Die Dong,Kuang Xiao-Yu,Guo Jian-Jun,&Zheng Ben-Xia.(2010).Geometries, stabilities, and magnetic properties of Cr@Au-n (n = 1-8) clusters: Density functional theory study.PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS,389(22),5216-5222.
MLA Die Dong,et al."Geometries, stabilities, and magnetic properties of Cr@Au-n (n = 1-8) clusters: Density functional theory study".PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS 389.22(2010):5216-5222.
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