The structures and magnetic properties of Pd${}_n$ and Pd${}_{n-1}$Mn clusters ($n$ = 3–19) are investigated by using a spin-polarized density functional theory approach. Several different lowest-energy structures of Pd${}_n$ clusters ($n$ = 11, 12, 14, 17) are found. It is shown that when a Mn atom is doped into the Pd${}_n$ 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 Pd${}_n$ clusters and increases their magnetic moment by a magnitude of (3–5)μ${}_{\mathrm{B}}$. Moreover, we observe an evident oscillation of steplike magnetic behavior in Pd${}_n$ clusters upon doping of a Mn atom, and the origin of such a magnetic phenomenon is analyzed in detail.

• Received 2 August 2011

DOI:https://doi.org/10.1103/PhysRevA.84.053201