Structural and electronic properties of the TiC nanotubes: Density functional-based tight binding calculations

Atomic models of the hypothetical single- and multi-walled cylindrical- and prismatic-like TiC nanotubes have been constructed and their structural and electronic properties have been studied by means of density functional-based tight binding (DFTB) method. The electronic bands, densities of states and binding energies are analyzed as a function of the TiC tubes sizes. Our calculations showed that TiC nanotubes are semiconducting, in contrary to the metallic-like crystalline TiC, and the band gaps tend to vanish as the number of tube walls increase.