Chiral structures and tunable magnetic moments in 3d transition metal doped Pt 6 clusters

The structural, electronic, and magnetic properties of transition metal doped platinum clusters M Pt 6 ( M =Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) are systematically studied by using the relativistic all-electron density functional theory with the generalized gradient approximation. Most of the doped clusters show larger binding energies than the pure Pt 7 cluster, which indicates that the doping of the transition metal atom can stabilize the pure platinum cluster. The results of the highest occupied molecular orbital (HOMO)—lowest unoccupied molecular orbital (LUMO) gaps suggest that the doped clusters can have higher chemical activities than the pure Pt 7 cluster. The magnetism calculations demonstrate that the variation range of the magnetic moments of the M Pt 6 clusters is from 0 μ B to 7 μ B , revealing that the M Pt 6 clusters have potential utility in designing new spintronic nanomaterials with tunable magnetic properties.