Stability and magnetic behavior of small CoxSny (x+y⩽5) atomic clusters

Abstract We report the results of the study of equilibrium structures, magnetic properties and stability of small free Co x Sn y clusters with x + y ⩽ 5 within the framework of density functional theory as implemented in SIESTA code. We find that optimized structures of these binary clusters prefer geometries with high coordinations and show significant variations as compared to that of the pure clusters; all the clusters show magnetic behavior independently of the Co concentration; the excess energy reveals a favorable mixing of the constituent atoms.