Probing the magnetic and structural properties of the 3d, 4d, 5d impurities encapsulated in an icosahedral Ag-12 cage
Zhang, M; Gu, XY; Zhang, WL; Zhao, LN; He, LM; Luo, YH; Zhao LN(赵丽娜)
刊名PHYSICA B-CONDENSED MATTER
2010
卷号405期号:2页码:642-648
关键词Density functional theory Magnetic properties Silver clusters
学科分类Physics
DOI10.1016/j.physb.2009.09.080
通讯作者[Zhang, Meng ; Gu, Xiao-Yan ; He, Li-Ming ; Luo, You-Hua] E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China ; [Zhang, Wen-Li] E China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China ; [Zhao, Li-Na] Inst High Energy Phys, CAS Key Lab Biol Effects Nanomat & Nanosafety, Beijing 100049, Peoples R China
文章类型Article
英文摘要The geometries, electronic, and magnetic properties of the 3d, 4d, 5d impurities encapsulated in an icosahedral Ag-12 cage have been systematically investigated by using relativistic all-electron density functional theory with generalized gradient approximation. The general features of the properties of 3d, 4d, 5d transition-metal atoms doped Ag-12 Clusters are probed and compared. It is found that the most stable structure for all M@Ag-12 clusters (M = 3d, 4d and 5d transition-metal atoms) is the icosahedral structure with I-h symmetries, in which the transition-meta I atom is located in the center of the Ag-12 cage. All doped clusters show larger relative binding energies compared with pure icosahedral Ag-13 cluster, indicating that doping by 3d, 4d, 5d transition-metal atoms could stabilize the Ag-12 icosahedron and form a new binary alloy cluster. The calculation of the magnetic properties demonstrates that the magnetic moments of M@Ag-12 clusters vary from 0 to 4 mu(B) by doping different transition-metal atom into Ag-12 icosahedron, suggesting that the transition-metal-doped Ag-12 clusters could have potential utility in new nanomaterials as building blocks with tunable magnetic properties. (C) 2009 Elsevier B.V. All rights reserved.
类目[WOS]Physics, Condensed Matter
研究领域[WOS]Physics
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语种英语
WOS记录号WOS:000273091900027
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被引频次:6[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/238172
专题中国科学院高能物理研究所_多学科研究中心_期刊论文
作者单位中国科学院高能物理研究所
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Zhang, M,Gu, XY,Zhang, WL,et al. Probing the magnetic and structural properties of the 3d, 4d, 5d impurities encapsulated in an icosahedral Ag-12 cage[J]. PHYSICA B-CONDENSED MATTER,2010,405(2):642-648.
APA Zhang, M.,Gu, XY.,Zhang, WL.,Zhao, LN.,He, LM.,...&赵丽娜.(2010).Probing the magnetic and structural properties of the 3d, 4d, 5d impurities encapsulated in an icosahedral Ag-12 cage.PHYSICA B-CONDENSED MATTER,405(2),642-648.
MLA Zhang, M,et al."Probing the magnetic and structural properties of the 3d, 4d, 5d impurities encapsulated in an icosahedral Ag-12 cage".PHYSICA B-CONDENSED MATTER 405.2(2010):642-648.
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