Structures and magnetic properties of Pd{sub n} clusters (n=3-19) doped by Mn atoms

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