First-Principles Study of Magnetic Properties of TM_(13) and TM_(13)@Au_(32) Clusters(TM = Mn,Co)

The structural and magnetic properties of TM_(13 )and TM_(13)@Au_(32 )clusters(TM=Mn,Co)are studied by firstprinciples calculations.We find that the Au_(32 )cluster can tune not only the magnetic moment but also the magnetic coupling properties between the TM atoms of the TM cluster.The Au_(32 )cluster can increase the net magnetic moment of Mn_(13 )clusters while reducing that of Co_(13 )clusters.The interaction between Au and Mn atoms induces more Mn atoms to form spin parallel coupling,resulting in an increase of the total magnetic moment of Mn_(13 )clusters,while for the Co_(13 )clusters,the interaction between Au and Co atoms does not change the magnetic coupling states between the Co atoms,but reduces the magnetic moment of the Co atoms,leading to a decrease of the total magnetic moment of this system.Our findings indicate that the encapsulation of Au_(32 )clusters can not only raise the chemical stability of TM clusters,but also can tune their magnetic coupling properties and magnetic moment,which enables such systems to be widely applied in fields of spintronics and medical science.