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.
2019, Vol. 36 
