Energetic and magnetic properties of transition-metal nanowire encapsulated BxCyNz composite nanotubes

We present a comparative study on the structural, energetic, and magnetic properties of carbon and BxCyNz composite single-walled nanotubes filled with transition-metal (TM) nanowires using first-principles calculations. It was found that interaction between the nanotube and nanowire weakens the magnetism of the nanowire. TM/BC3 was found exceptionally stable and its formation is exothermic. The resulting hybrid structure, however, has the weakest magnetism compared to other systems for the same tube size. Similar to hybrid structures based on carbon and BN nanotubes, both TM/BC2N and TM/BC3 hybrid structures show high spin polarization which may have potential applications in spintronics. (c) 2006 American Institute of Physics.