Magnetic and electronic properties of single-walled MoC nanotube: a first-principles study.

The structural, electronic, and magnetic properties of single-walled MoC nanotubes are investigated by using first-principles calculations. We establish that single-walled MoC nanotubes can be rolled up from a graphene-like MoC monolayer with H- or T-type phase, i.e. H-MoC and T-MoC nanotubes. The armchair-type T-MoC nanotubes are more energetically stable than H-MoC nanotubes with the same diameter, while zigzag-type H-MoC nanotubes are more energetically stable than T-MoC nanotubes. In particular, (8, 0) H-MoC nanotube are more stable than MoC monolayer due to structural deformation. All MoC nanotubes are magnetic metals, independent of their chirality, and the magnetic moments of Mo atoms in the outer layer are larger than the inner. The ionic and metallic bonds in MoC nanotubes and delocalized electrons around Mo atoms lead to the versatile electronic and magnetic properties in them, endowing them potential applications in catalysts and electronics.