Андрей Еняшин » Публикация

Аннотация Atomic models of nanotubes of a family of polytitanic acids H2TinO2n+1 (n = 2, 3, and 4) are proposed, and their properties are studied by means of the density functional theory based (DFTB) method as a function of their chemical composition and radii in comparison with the related dehydrogenated lepidocrocite TiO2 nanotubes. We find that these nanotubes have very similar structural properties, which are difficult to distinguish with the commonly applied XRD technique. The variable composition can be attributed to the nanotubes of titanic acid obtained experimentally due to thermodynamic dehydration ↔ hydration equilibrium.