### Theoretical study about the functionalized applications of the Ni-doped endohedral Ni@B40 and exohedral Ni-B40 metallofullerene complexes：an ab initio study

XIE AnzhiWEN TianzhenLI Jiling

1. School of Materials Science & Engineering，Sun Yat-sen University，Guangzhou 510275，China
• Online:2020-09-25 Published:2020-09-25

Abstract: We performed systematically spin-polarized density functional calculations to study the structural configurations，electronic and magnetic properties of the single Ni doped endohedral Ni@B40 and exohedral Ni‒B40 metallofullerene complexes. The results revealed different stable configurations of the Ni‒doped metallofullerenes depending on the positions of the doped Ni atoms. The calculated binding energies of all the considered Ni‒doped metallofullerenes are ranged from 5. 18 to 7. 12 eV/atom，which indicates the chemical interactions between the doped‒Ni atom and the B atom of B40. Thus we conclude that a single Ni atom can be chemically adsorbed on the surface or encapsulated in the hollow cage of B40 to form stable Ni‒doped metallofullerenes. By introducing dopant states，the energy gap of the Ni‒doped metallofullerenes has been partly reduced，due to the local distortions and charge transfer. As a consequence of the high hybridization and confinement effect，the hybrid Ni‒doped metallofullerene complexes have an attractive characteristic of the magnetic properties：nonmagnetic complexes systems with the inherent magnetic moments of the Ni atom completely disappeared，whether the Ni adsorbed on the surface of B40 or encapsulated in the cage. These fascinating findings of the tunable electronic and magnetic properties of the Ni‒doped B40 metallofullerenes imply that this type of metallofullerenes may be a promising candidate for electronic devices，especially expected to be applicable as a single molecular device.

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