Ab initio modeling of trititanate nanotubes

D. Szieberth, Anna Maria Ferrari, Philippe D'Arco, Roberto Orlando

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Nanotubes with H2Ti3O7 stoichiometry have been studied by ab initio methods in the diameter range of ∼20-60 Å. The distribution of the protons on the unit cell surface and its effect on the structure and electronic properties of the titanium dioxide backbone has been investigated. The preferred protonation pattern was found to be the function of the diameter of the nanotube and the convexity of the surface. Trititanate tubes have been found to be more stable than lepidocrocite nanotubes at all diameters. At diameters <50 Å the dissociation of water from the internal surface and the emergence of a new tube wall structure was observed. Band gaps were found to change only slightly with the curvature, the maximum difference from the flat slab values was ±0.5 eV.

Original languageEnglish
Pages (from-to)1113-1119
Number of pages7
JournalNanoscale
Volume3
Issue number3
DOIs
Publication statusPublished - Mar 2011

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Nanotubes
Protonation
Stoichiometry
Electronic properties
Titanium dioxide
Protons
Energy gap
Water
ferric oxide
titanium dioxide

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Szieberth, D., Ferrari, A. M., D'Arco, P., & Orlando, R. (2011). Ab initio modeling of trititanate nanotubes. Nanoscale, 3(3), 1113-1119. https://doi.org/10.1039/c0nr00529k

Ab initio modeling of trititanate nanotubes. / Szieberth, D.; Ferrari, Anna Maria; D'Arco, Philippe; Orlando, Roberto.

In: Nanoscale, Vol. 3, No. 3, 03.2011, p. 1113-1119.

Research output: Contribution to journalArticle

Szieberth, D, Ferrari, AM, D'Arco, P & Orlando, R 2011, 'Ab initio modeling of trititanate nanotubes', Nanoscale, vol. 3, no. 3, pp. 1113-1119. https://doi.org/10.1039/c0nr00529k
Szieberth, D. ; Ferrari, Anna Maria ; D'Arco, Philippe ; Orlando, Roberto. / Ab initio modeling of trititanate nanotubes. In: Nanoscale. 2011 ; Vol. 3, No. 3. pp. 1113-1119.
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