Catalytic formation of narrow Nb nanowires inside carbon nanotubes

Abstract

We propose a previously unexplored way to form Nb nanowires from NbCl3 molecules inside carbon nanotubes (CNTs). We have studied this reaction by ab initio density functional calculations and found it to be catalytically promoted in presence of graphitic carbon. Our results suggest that chemisorption of NbCl3 on the CNT is accompanied by a charge transfer of ≈0.5 electrons to the nanotube wall, which significantly weakens the Nb–Cl bond. We found that the bcc structure of Nb is not affected by the small diameter of the nanowire inside a CNT. We have also identified strong covalent bonds between the nanowires and the surrounding nanotube that are accompanied by a similar charge transfer of ≲0.5 e from surface Nb atoms to the nanotube. The large electronic density of states of bulk Nb at EF is not changed much in the confined geometry, suggesting that ultra-narrow nanowires of Nb may keep their superconducting behavior and form Josephson junctions in the quasi-1D geometry while being protected from the ambient by the enclosing CNT structure.