Magnetism of Fe nanowires encapsulated in carbon nanotube

Abstract

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.

Structural, Electronic, and Transport Properties of Gd/Eu Atomic Chains Encapsulated in Single-Walled Carbon Nanotubes

“…In the theoretical respect, density functional theory (DFT) study has been reported on transition-metal (TM) filled carbon nanotubes. − Strong spin polarization is predicted in Co, Ni, and Fe nanowires encapsulated inside single-walled carbon nanotubes (SWCNTs) as well as considerable magnetic moments. Recently, Parq et al compared the structural properties of four-atom pure Gd nanowire and Gd-carbide nanowires encapsulated in the (14,0) SWCNT, and suggested that the observed four-atom Gd chain encapsulated inside CNTs experimentally is a pure planar square Gd nanowire based on the fact that the calculated planar Gd−Gd distance in the pure Gd chain is consistent with the measured distance.…”

Magnetism of linear Fe, Co, and Ni nanowires encapsulated in zigzag (n,0) carbon nanotubes (CNT) with n = 5 to 9: A first‐principles study

“…A calculation on the magnetism of Fe NW wrapped by armchair CNT [4] showed that the magnetic moment was larger than that of bulk Fe. In particular, linear Fe NW with the bond length of 2.46 Å encapsulated in (5,5) CNT had a magnetic moment which is almost equal to that of freestanding NW, which is due to long Fe-C distance of 3.38 Å and nearly no interaction between the Fe NW and surrounding CNT.…”