| ATOMIC AND MOLECULAR PHYSICS |
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First-Principles Study of Magnetic Properties of TM$_{13}$ and TM$_{13}$@Au$_{32}$ Clusters (TM=Mn, Co) |
| Yi-Bo Li1, Li-Jin Zeng2, Chun-Xiang Zhao1, Chun-Yao Niu1** |
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
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Yi-Bo Li, Li-Jin Zeng, Chun-Xiang Zhao et al 2018 Chin. Phys. Lett. 35 103601 |
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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.
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Received: 03 May 2018
Published: 15 September 2018
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| Fund: Supported by the National Natural Science Foundation of China under Grant No 11504332, and the Outstanding Youth Development Foundation of Zhengzhou University under Grant No 1521317006. |
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