Magnetic Properties of Transition-Metal-Doped Tubular Gold Clusters: M@Au24 (M ) V, Cr, Mn, Fe, Co, and Ni)

The energetic and magnetic properties of the tubular cluster Au24, doped endohedrally by a 3d transition-metal atom M (M = V, Cr, Mn, Fe, Co, and Ni) have been investigated by the scalar relativistic density functional simulations. It is found that (1) these 3d transition-metal atoms can be encapsulated stably into the tubular Au24 and do not significantly perturb the atomic and electronic structures of the parent tubular Au24, (2) the infrared (IR) spectra of the tubular Au24 cluster are significantly changed by the dopant atoms, inducing a characteristic absorption peak in the IR spectra of all the M@Au24, and (3) protected by the tubular Au24, the 3d states of the dopant atoms are largely localized, and the atom-like magnetism is retained for all the doped gold clusters, exhibiting 3, 6, 5, 4, 3, and 2 μB for V−Ni, respectively.