Tuning Magnetic Moments by 3d Transition-Metal-Doped Au6 Clusters

The geometries, electronic, and magnetic properties of the 3d transition-metal-doped gold cluster: M@Au-6 clusters (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni) have been systematically investigated by using relativistic all-electron density functional theory with generalized gradient approximation. It is found that all the ground states of the M@Au-6 clusters doped with an open d shells transition-metal atom are planar structures, in which the transition metal atom is located in the center of an Au-6 ring. All doped clusters show larger relative binding energies compared with pure Au-7 Cluster, indicating doping by 3d transition-metal atoms could stabilize the Au-6 ring and promote the formation of a new binary alloy cluster. The magnetism calculations demonstrate that the magnetic moments of M@Au-6 clusters vary from 0 to 4 mu(B) by doping different transition-metal atoms into Au-6 ring, suggesting that M@Au-6 Could have potential utility in new nanomaterials with tunable magnetic properties.