First-principles study of the B- or N-doping effects on chemical bonding characteristics between magnesium and single-walled carbon nanotubes

We investigated theoretically the adsorption of individual Mg atoms on single-walled carbon nanotubes (SWCNTs) by first-principles method within density functional theory in order to clarify the binding energies and the electronic structures of Mg atoms contact with SWCNTs. Our results suggest that the interaction of Mg atom adsorbed on pristine SWCNTs, which is normally very weak, can be enhanced upon functionalization of SWCNTs by B- or N-doping. Especially, the B-doping increases dramatically the binding energies of Mg-adsorbed on both armchair and zigzag SWCNTs.