Chin. Phys. Lett.  2019, Vol. 36 Issue (11): 117302    DOI: 10.1088/0256-307X/36/11/117302
 CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
Fe-Doped All-Boron Fullerene B$_{40}$ with Tunable Electronic and Magnetic Properties as Single Molecular Devices
An-Zhi Xie, Tian-Zhen Wen, Ji-Ling Li**
School of Materials Science & Engineering, Sun Yat-sen University, Guangzhou 510275
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Abstract Systematic theoretical calculations are performed to investigate the dopant effect of Fe on stability, electronic and magnetic properties of the newly synthesized all-boron fullerene B$_{40}$. The results reveal that as a typical ferromagnetic element, Fe atoms can either be chemically externally adsorbed on, or internally encapsulated in the cage of B$_{40}$, with the binding energies ranging from 3.07 to 5.31 eV/atom. By introducing the dopant states from the doped Fe atom, the energy gaps of the Fe-doped B$_{40}$-based metallofullerenes are decreased. Our spin-polarized calculations indicate that Fe-doped metallofullerenes have attractive magnetic properties: with alternative binary magnetic moments between 4.00$\mu_{_{\rm B}}$ and 2.00$\mu_{_{\rm B}}$, depending on the resident sites of the doped Fe atom. The findings of the tunable electronic properties and binary magnetic moments of the Fe-doped B$_{40}$-based metallofullerenes imply that this type of metallofullerene may be applied in single molecular devices.
Received: 24 July 2019      Published: 21 October 2019
 PACS: 73.61.Wp (Fullerenes and related materials) 61.72.U- (Doping and impurity implantation) 81.05.Zx (New materials: theory, design, and fabrication) 81.05.ub (Fullerenes and related materials)
Fund: Supported by the National Basic Research Program of China under Grant No 2014CB931700, and the State Key Laboratory of Optoelectronic Materials and Technologies.
 TRENDMD: Cite this article: An-Zhi Xie, Tian-Zhen Wen, Ji-Ling Li 2019 Chin. Phys. Lett. 36 117302 URL: http://cpl.iphy.ac.cn/10.1088/0256-307X/36/11/117302       OR      http://cpl.iphy.ac.cn/Y2019/V36/I11/117302