1International Laboratory for Quantum Functional Materials of Henan, School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001 2School of Digital Media, Shenzhen Institute of Information Technology, Shenzhen 518172
Abstract：The structural and magnetic properties of TM$_{13}$ and TM$_{13}$@Au$_{32}$ clusters (TM=Mn, Co) are studied by first-principles 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.
Langenberg A, Hirsch K, Ławicki A, Zamudio-Bayer V, Niemeyer M, Chmiela P, Langbehn B, Terasaki A, Issendorff B V and Lau J T 2014 Phys. Rev. B 90 184420
2018, Vol. 35 
