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

Abstract

The geometries, electronic, and magnetic properties of the 3d transition-metal-doped gold cluster: M@Au6 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@Au6 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 Au6 ring. All doped clusters show larger relative binding energies compared with pure Au7 cluster, indicating doping by 3d transition-metal atoms could stabilize the Au6 ring and promote the formation of a new binary alloy cluster. The magnetism calculations demonstrate that the magnetic moments of M@Au6 clusters vary from 0 to 4 μB by doping different transition-metal atoms into Au6 ring, suggesting that M@Au6 could have potential utility in new nanomaterials with tunable magnetic properties.