Structures and magnetic properties of Pdn clusters (n=3-19) doped by Mn atoms

The structures and magnetic properties of Pdn and Pdn-1Mn clusters (n = 3-19) are investigated by using a spin-polarized density functional theory approach. Several different lowest-energy structures of Pdn clusters (n 11, 12, 14, 17) are found. It is shown that when a Mn atom is doped into the Pdn cluster, the cluster structure does not change for n < 9, while Mn doping gives rise to a geometry reconstruction for n > 9. The doping of a Mn atom enhances the stability of Pdn clusters and increases their magnetic moment by a magnitude of (3-5)μB. Moreover, we observe an evident oscillation of steplike magnetic behavior in Pdn clusters upon doping of a Mn atom, and the origin of such a magnetic phenomenon is analyzed in detail.