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Publication Detail
H atom adsorption and diffusion on Si(110)-(1x1) and (2x1) surfaces
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Brazdova V, Bowler DR
  • Publisher:
    ROYAL SOC CHEMISTRY
  • Publication date:
    2011
  • Pagination:
    11367, 11372
  • Journal:
    PHYS CHEM CHEM PHYS
  • Volume:
    13
  • Issue:
    23
  • Print ISSN:
    1463-9076
  • Language:
    EN
  • Keywords:
    SCANNING-TUNNELING-MICROSCOPY, AUGMENTED-WAVE METHOD, HYDROGEN DIFFUSION, SI(001) SURFACE, APPROXIMATION, BINDING, POINTS, PATHS
  • Addresses:
    Brazdova, V
    UCL
    London Ctr Nanotechnol
    London
    WC1H 0AH
    England

    UCL
    Dept Phys & Astron
    London
    WC1E 6BT
    England
Abstract
We present a periodic density-functional study of hydrogen adsorption and diffusion on the Si(110)-(1 x 1) and (2 x 1) surfaces, and identify a local reconstruction that stabilizes the clean Si(110)-(1 x 1) by 0.51 eV. Hydrogen saturates the dangling bonds of surface Si atoms on both reconstructions and the different structures can be identified from their simulated scanning tunneling microscopy/current image tunneling spectroscopy (STM/CITS) images. Hydrogen diffusion on both reconstructions will proceed preferentially along zigzag rows, in between two adjacent rows. The mobility of the hydrogen atom is higher on the (2 x 1) reconstruction. Diffusion of a hydrogen vacancy on a monohydride Si(110) surface will proceed along one zigzag row and is slightly more difficult (0.2 eV and 0.6 eV on (1 x 1) and (2 x 1), respectively) than hydrogen atom diffusion on the clean surface.
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Dept of Physics & Astronomy
London Centre for Nanotechnology
University College London - Gower Street - London - WC1E 6BT Tel:+44 (0)20 7679 2000

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