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    Behavior of hydrogen ions, atoms, and molecules in a-boron studied using density functional calculations

    167330_167330.pdf (2.076Mb)
    Access Status
    Open access
    Authors
    Wagner, P.
    Ewels, C.
    Suarez-Martinez, Irene
    Guiot, V.
    Cox, S.
    Lord, J.
    Briddon, P.
    Date
    2011
    Type
    Journal Article
    
    Metadata
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    Citation
    Wagner, P. and Ewels, C. and Suarez-Martinez, Irene and Guiot, V. and Cox, S. and Lord, J. and Briddon, P. 2011. Behavior of hydrogen ions, atoms, and molecules in a-boron studied using density functional calculations. Physical Review B. 83: pp. 024101-1-024101-5.
    Source Title
    Physical Review B
    DOI
    10.1103/PhysRevB.83.024101
    ISSN
    10980121
    School
    Nanochemistry Research Institute (Research Institute)
    URI
    http://hdl.handle.net/20.500.11937/39398
    Collection
    • Curtin Research Publications
    Abstract

    We examine the behavior of hydrogen ions, atoms, and molecules in a-boron using density functionalcalculations. Hydrogen behaves as a negative-U center, with positive H ions preferring to sit off-center oninterlayer bonds and negative H ions sitting preferably at in-plane sites between three B12 icosahedra. Hydrogen atoms inside B12 icosahedral cages are unstable, drifting off-center and leaving the cage with only a 0.09 eV barrier. While H0 is extremely mobile (diffusion barrier 0.25 eV), H+ and H- have higher diffusion barriers of 0.9 eV. Once mobile, these defects will combine, forming H2 in the interstitial void space, which will remain trapped in the lattice until high temperatures. Based on these results we discuss potential differences for hydrogen behavior in -boron and compare with experimental muon-implantation data.

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