Magnetic silicon carbide nanotubes by 3d transition metal atom functionalization

Interaction of 3d transition metal atoms with (3,3), (5,5), (7,7), and (9,9) SiC nanotubes has been studied using hybrid density functional PBE0 and an all electron basis set 6-31G⁎⁎. The interaction energy between transition metal and silicon carbide nanotubes depends both on the number of d-electrons and on the curvature of the nanotubes, with this energy, in general, increasing with increase in curvature. Except for the nanotubes functionalized by Ni and Zn, all 3d transition metal-functionalized nanotubes indicate magnetic ground states. The silicon carbide nanotubes doped with transition metals have significantly lower band gaps, in general, than those of bare nanotubes.