; 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
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.
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.
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.
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.