文献类型：期刊文献

英文题名：Probing the magnetic and structural properties of the 3d, 4d, 5d impurities encapsulated in an icosahedral Ag₁₂ cage

作者：Zhang, Meng[1];Gu, Xiao-Yan[1];Zhang, Wen-Li[2];Zhao, Li-Na[3];He, Li-Ming[1];Luo, You-Hua[1]

机构：[1]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China;[2]E China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[3]Inst High Energy Phys, CAS Key Lab Biol Effects Nanomat & Nanosafety, Beijing 100049, Peoples R China

年份：2010

卷号：405

期号：2

起止页码：642

外文期刊名：PHYSICA B-CONDENSED MATTER

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000273091900027)】；

基金：This work is financially supported partly by the National Natural Science Foundation of China (Grant no. 10905022).

语种：英文

外文关键词：Density functional theory; Magnetic properties; Silver clusters

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.