Electronic and transport properties of [V(Bz)2]n@SWCNT and [V(Bz)2]n@DWCNT nanocables

Abstract

We have investigated electronic and transport properties of a novel form of [V(Bz)₂]_n@SWCNT and [V(Bz)₂]_n@DWCNT nanocables by means of DFT and NEGF methods. We find that endohedral encapsulation of [V(Bz)₂]_n into SWCNT or DWCNT is energetically favorable. Both nanocables exhibit strong magnetism and their ferromagnetic state is predicted to have a very high Curie or Neél temperature of over 1100 K, suggesting a potential candidate as magnetic nanopart. [V(Bz)₂]_n@SWCNT and [V(Bz)₂]_n@DWCNT show metallic property with a little spin dependent character: spin-down state gives a slight higher conductivity than the spin-up state due to the half-metallic character of the core [V(Bz)₂]_n. We also find that multiple transport channels coexist in [V(Bz)₂]_n@DWCNT: half-metallic channel of [V(Bz)₂]_n, direct main metallic channel of inner CNT, indirect hopping channel between inner and outer CNTs. Encapsulating [V(Bz)₂]_n into either SWCNT or DWCNT can effectively tune electronic and transport properties and these nanocables can be potentially used as functional nanodevices.