Abstract
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-metal 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 4μ 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.
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