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Publication Detail
Hydroxyl vacancies in single-walled aluminosilicate and aluminogermanate nanotubes
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Teobaldi G, Beglitis NS, Fisher AJ, Zerbetto F, Hofer AA
  • Publisher:
    IOP PUBLISHING LTD
  • Publication date:
    13/05/2009
  • Journal:
    J PHYS-CONDENS MAT
  • Volume:
    21
  • Issue:
    19
  • Print ISSN:
    0953-8984
  • Language:
    EN
  • Keywords:
    MIXED-OXIDE NANOTUBES, CARBON NANOTUBES, AB-INITIO, ELASTIC PROPERTIES, INORGANIC NANOTUBES, IMOGOLITE, SOLIDS, ENERGY, DIMENSIONS, EXCHANGE
  • Addresses:
    Teobaldi, G
    Univ Liverpool
    Dept Chem
    Surface Sci Res Ctr
    Liverpool
    L69 3BX
    Merseyside
    England

    UCL
    Dept Phys & Astron
    London
    WC1E 6BT
    England
Abstract
We report a theoretical study of hydroxyl vacancies in aluminosilicate and aluminogermanate single-walled metal-oxide nanotubes. Defects are introduced on both sides of the tube walls and lead to occupied and empty states in the band gap which are highly localized both in energy and in real space. Different magnetization states are found depending on both the chemical composition and the specific side with respect to the tube cavity. The defect-induced perturbations to the pristine electronic structure are related to the electrostatic polarization across the tube walls and the ensuing change in Lewis acid-base reactivity. A general approach towards a quantitative evaluation of both the polarization across the tube walls and the tube excluded volume is also proposed and discussed on an electrostatic basis.
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