Magnetism of Fe nanowires encapsulated in carbon nanotube

摘要

We have investigated the electronic structures and magnetism of Fe nanowires encapsulated in carbon nanotube. We have calculated the magnetic moment, spin polarization, and conductance channel for Fe nanowires encapsulated in carbon nanotube. The magnetic moment of an encapsulated system is decreased compared with that of freestanding Fe nanowires and the spin polarization and conductance channel are also decreased. The decrease of magnetic moment and spin polarization is caused by a strong hybridization between the Fe nanowire and the carbon shell, The overall charge transfer occurs from Fe wire to C shell, which is consistent with experimental result. However since the Fe-C distance is large enough to have hollow region between Fe wire and C shell, the magnetic moment and spin polarization are close to those of freestanding Fe nanowire, and the conductance channel is almost same with that of freestanding Fe nanowire.