Structural, electronic properties and stability of metatitanic acid (H2TiO3) nanotubes

Quite recently, metatitanic acid (H2TiO3) has been successfully prepared, which extended the family of known titanic acids H2TinO2n+1 (n = 2, 3 and 4). Here the atomic models for nanotubes (NTs) of metatitanic acid are designed and their cohesive and electronic properties are considered depending on their chirality and radii by means of density-functional theory-tight-binding (DFTB) method. in findings are that the proposed H2TiO3 tubes are stable and that all these NTs will be the insulators (independently from their chirality and the diameters) with forbidden gaps at about ∼4.6 eV. We have found also that aforementioned properties of predicted H2TiO3 NTs are very similar with those of recently prepared fabricated nanotubes of polytitanic acids; thus, it is possible to expect that the proposed H2TiO3 tubular materials may be fabricated.