Fe-Doped All-Boron Fullerene B40 with Tunable Electronic and Magnetic Properties as Single Molecular Devices**Supported by the National Basic Research Program of China under Grant No 2014CB931700, and the State Key Laboratory of Optoelectronic Materials and Technologies.

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 B40. 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 B40, 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 B40-based metallofullerenes are decreased. Our spin-polarized calculations indicate that Fe-doped metallofullerenes have attractive magnetic properties: with alternative binary magnetic moments between 4.00μB and 2.00μB, 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 B40-based metallofullerenes imply that this type of metallofullerene may be applied in single molecular devices.