화학공학소재연구정보센터
Chemical Physics Letters, Vol.484, No.1-3, 44-47, 2009
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 H(2)TinO(2n+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. Our main 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 similar to 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. (C) 2009 Elsevier B.V. All rights reserved.