Theoretical study of the structure and electronic properties of TiO nanotubes and nanowires

Atomic models of the hypothetical TiO quasi-one-dimensional nanomaterials: the hollow (nanotubes) and monolytic (nanowires) structures are proposed and their geometries, stability factors and electronic properties were investigated by means of density functional-based tight binding (DFTB) method. The optimized atomic structures, electronic bands, densities of states and binding energies are calculated and analyzed as a function of the types and sizes of TiO nanostructures. Our results showed that the most stable would be the monolytic wires, which retain the atomic coordination of the bulk titanium monoxide. Therefore, it should to expect the synthesis of the extended TiO nanometer-size structures as nanowires. All these materials will be metallic-like.