| CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY |
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Eu@Sc$_{20}$C$_{60}$: Magnetic Volleyballene |
| Hui-Yan Zhao, Hong-Man Ma, Jing Wang, Ying Liu** |
Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang 050024
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| Cite this article: |
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Hui-Yan Zhao, Hong-Man Ma, Jing Wang et al 2016 Chin. Phys. Lett. 33 108105 |
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Abstract Recently, a stable hollow Sc$_{20}$C$_{60}$ cage with $T_{h}$ point group symmetry has been proposed, due to its volleyball-like shape called volleyballene. Here the structural and electronic properties for Sc$_{20}$C$_{60}$ cage with a europium atom are further studied based on density functional theory. The results give two stable low-lying Eu@Sc$_{20}$C$_{60}$ isomers, called cage-a and cage-b, respectively, which still retain the cage-like shape of Sc$_{20}$C$_{60}$ volleyballene. After a Eu atom is encaged into the Sc$_{20}$C$_{60}$ volleyballene, the HOMO–LUMO gaps decrease from 1.47 eV of the Sc$_{20}$C$_{60}$ cage to 0.46 eV of cage-a and 0.21 eV of cage-b. Due to the half-filled 4$f$-electron orbital states of the Eu atom, the two low-lying Eu@Sc$_{20}$C$_{60}$ isomers have net magnetic moments of 7$\mu _{\rm B}$. This study further provides the possible applications for the Sc$_{20}$C$_{60}$ volleyballene, and enriches the species of magnetic cage-like molecules, which provides more information for magnetic storage and magnetic control.
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Received: 05 July 2016
Published: 27 October 2016
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| PACS: |
81.05.ub
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(Fullerenes and related materials)
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36.40.-c
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(Atomic and molecular clusters)
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75.75.Lf
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(Electronic structure of magnetic nanoparticles)
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31.15.A-
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(Ab initio calculations)
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| Fund: Supported by the National Natural Science Foundation of China under Grant Nos 11274089, U1331116, 11304076 and 11547198, the Natural Science Foundation of Hebei Province under Grant No A2015205179, the Science Foundation of Hebei Education Award for Distinguished Young Scholars under Grant No YQ2013008, the Program for High-level Talents of Hebei Province under Grant No A201500118, and the National Basic Research Program of China under Grant No 2011CB606401. |
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