Electronic and magnetic properties of transition-metal-doped sodium superatom clusters: TM@Na8 (TM = 3d, 4d and 5d transition metal)

Geometry, electronic structure, and magnetic properties of TM@Na8 (TM = 3d, 4d and 5d transition metal atoms) clusters have been systematically investigated by using scalar relativistic density functional theory with generalized gradient approximation. Calculations demonstrate that the superatom nature and the magnetic moments of TM@Na8 (TM = 3d, 4d and 5d) clusters vary from 0 to 6 μB. The stability and origins of these magnetic properties were fully analyzed. Interestingly, we found the magnetic properties of several TM@Na8 clusters have little relation with d electrons of the TM atom.