First principles study on magnetic and electronic properties with rare-earth atoms doped SWCNTs

Abstract

The adsorptions of rare-earth (RE) atoms on (6, 0) and (8, 0) single-walled carbon nanotubes (SWCNTs) have been investigated by using the first-principles pseudopotential plane wave method within density functional theory (DFT). The binding energy, Mulliken charge, magnetic properties, band structure and DOS were calculated and analyzed. Most of RE atoms including Nd, Sm and Eu have a magnetic ground state with a significant magnetic moment. Some electrons transfer between RE-5d, 6s and C-2p orbitals. Owing to the curvature effect, the values of binding energy for RE atoms doped (6, 0) SWCNT are lower than those of the same atoms on (8, 0) SWCNT. The pictures of DOS show that hybridizations between RE-5d, 6s states and C-2p orbitals and between RE-4f and C-2p orbitals appear near the Fermi level. Results indicate that the properties of SWCNTs can be modified by the adsorptions of RE atoms.