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    The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study

    200763_200763.pdf (307.3Kb)
    Access Status
    Open access
    Authors
    De La Pierre, Marco
    Bruno, M.
    Manfredotti, C.
    Nestola, F.
    Prencipe, M.
    Manfredotti, C.
    Date
    2014
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    De La Pierre, M. and Bruno, M. and Manfredotti, C. and Nestola, F. and Prencipe, M. and Manfredotti, C. 2014. The (100), (111) and (110) surfaces of diamond: An ab Initio B3LYP study. Molecular Physics. 112 (7): pp. 1030-1039.
    Source Title
    Molecular Physics
    DOI
    10.1080/00268976.2013.829250
    ISSN
    0026-8976
    School
    Department of Applied Chemistry
    Remarks

    This is an Author's Accepted Manuscript of an article published in Molecular Physics 2014, copyright Taylor & Francis, available online at: <a href="http://www.tandfonline.com/10.1080/00268976.2013.829250">http://www.tandfonline.com/10.1080/00268976.2013.829250</a>

    URI
    http://hdl.handle.net/20.500.11937/26705
    Collection
    • Curtin Research Publications
    Abstract

    We present an accurate ab initio study of the structure and surface energy of the low-index (100),(111) and (110) diamond faces, by using the hybrid Hartree-Fock/Density Functional B3LYPHamiltonian and a localized all-electron Gaussian-type basis set. A 2D periodic slab model has been adopted, for which convergence on both structural and energetic parameters has been thoroughly investigated. For all the three surfaces, possible relaxations and reconstructions have been considered; a detailed geometrical characterization is provided for the most stable structure of each orientation. Surface energy is discussed for all the investigated faces.

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