On the stability of dititanate nanotubes: A density functional theory study

Anna M. Ferrari, M. Lessio, D. Szieberth, L. Maschio

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Nanotubes having the H2Ti2O5 stoichiometry have been studied by DFT methods in the diameter of ∼20-60 Å. Dititanate nanotubes have been found to be more stable than the dry lepidocrocite nanotubes and the tubes based on trititanate (H2Ti 3O7) structures at all diameters investigated. At diameters 2 bulk value. The hydration of the nanotubes induce tails in the density of the states of the valence band that push the edge of the band up.

Original languageEnglish
Pages (from-to)21219-21225
Number of pages7
JournalJournal of Physical Chemistry C
Volume114
Issue number49
DOIs
Publication statusPublished - Dec 16 2010

Fingerprint

Nanotubes
Density functional theory
nanotubes
density functional theory
Valence bands
Discrete Fourier transforms
Stoichiometry
Hydration
hydration
stoichiometry
tubes
valence

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

Cite this

On the stability of dititanate nanotubes : A density functional theory study. / Ferrari, Anna M.; Lessio, M.; Szieberth, D.; Maschio, L.

In: Journal of Physical Chemistry C, Vol. 114, No. 49, 16.12.2010, p. 21219-21225.

Research output: Contribution to journalArticle

Ferrari, Anna M. ; Lessio, M. ; Szieberth, D. ; Maschio, L. / On the stability of dititanate nanotubes : A density functional theory study. In: Journal of Physical Chemistry C. 2010 ; Vol. 114, No. 49. pp. 21219-21225.
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