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Article Dans Une Revue Nanoscale Année : 2011

Ab initio modeling of trititanate nanotubes

Dénes Szieberth
  • Fonction : Auteur
Anna Maria Ferrari
  • Fonction : Auteur
Roberto Orlando
  • Fonction : Auteur

Résumé

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.
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Dates et versions

hal-04114986 , version 1 (02-06-2023)

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Dénes Szieberth, Anna Maria Ferrari, Philippe d'Arco, Roberto Orlando. Ab initio modeling of trititanate nanotubes. Nanoscale, 2011, 3, pp.1113-1119. ⟨10.1039/c0nr00529k⟩. ⟨hal-04114986⟩
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