The spin-dependent transport properties of endohedral transition-metal-fullerene X@C66H4 (X=Fe, Co, Mn, Ni)

Abstract Inspired by recent experiments on the successful synthesis of hydrofullerene C66H4 in Tian et al. (2019) [12] with two negatively curved heptagons. Based on the density functional theory and nonequilibrium Green's function method, we report the spin-dependent transport through transition-metal-atom-encapsulated C66H4 hydrofullerene, i.e., X@C66H4(X=Fe, Co, Mn, Ni), contacted by single gold atoms via semi-infinite non-magnetic Au electrodes. It is found that, Mn- and Fe-doped systems show highly spin-polarized transmission as well as considerable magnetic moments whereas Ni-doped systems show completely spin-unpolarized transmission and nonmagnetic. Interestingly, Co-doped systems show two spin states, i.e., spin-polarized and spin-unpolarized ones. Further analysis shows that, for Mn-, Fe- and Ni-doped systems, the spin-polarized/unpolarized state is caused by the finite/(nearly-)zero magnetism of the encapsulated metal atom. While the magnetism in Co-doped systems is quenched for the top hexagonal doping case, but not for the side heptagonal doping one, which induces the spin-unpolarized/spin-polarized state. And the screening effect of electrodes on the magnetism of Co is the underlying physical mechanism. Our findings would be beneficial to the design of spintronics devices.