Nanotubes from Rutile TiO2 (110) Sheets: Formation and Properties

In this study, we proposed a general method for the formation of TiO2 nanotubes from the pristine or reconstructed single trilayer ruffle TiO2 (110) thin sheets, which is similar to the formation of carbon nanotubes from a graphene sheet. The geometric and electronic properties of armchair and zigzag type TiO2 nanotubes have been investigated. We found that the electronic properties of TiO2 nantubes are dependent on the chirality, coordination environment, and so on. The stability of these nanotubes is evaluated by means of molecular dynamics simulation. The results show that several stable structures, identified from the density functional theory calculations, can exist in single or mixed phases depending on the temperature.