Structures, stabilities, and magnetic properties of CoRu binary clusters

Abstract The geometries, stabilities, and magnetic properties of binary clusters Co N - m Ru m ( N  = 2–13, m  = 1–5) are explored by density functional theory calculations. The ground-state structures of Co N - m Ru m alloy clusters are similar to those of corresponding pure Co N or Ru N clusters, except for Co 3 Ru, Co 2 Ru 2 , and Co 6 Ru. Calculations show that when one Co atom is replaced by one Ru atom, the total magnetic moments of the Co N −1 Ru ( N  = 2–13) clusters do not dramatically change and only deviate from those of pure Co N clusters by ±1 μ B . On the other hand, when the number of doped Ru atoms is increased to 3, the calculated magnetic moments of Co N - m Ru m ( N  = 4–6) clusters sharply decrease. The partial density of states analysis demonstrates that the formation of Ru–Ru bond weakens the spin exchange splitting effect of Ru atoms and thus reduces the magnetism of clusters.