First-Principles Study of Magnetic Properties of TM13 and TM13@Au32 Clusters (TM=Mn, Co)

The structural and magnetic properties of TM1a and TM13@Au32 clusters (TM=Mn,Co) are studied by firstprinciples calculations.We find that the Au32 cluster can tune not only the magnetic moment but also the magnetic coupling properties between the TM atoms of the TM cluster.The Au32 cluster can increase the net magnetic moment of Mn13 clusters while reducing that of Co13 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 Mn13 clusters,while for the Co13 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 Au32 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.