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    A comparative study of density functional and density functional tight binding calculations of defects in graphene

    Access Status
    Fulltext not available
    Authors
    Zobelli, A.
    Ivanovskaya, V.
    Wagner, P.
    Suarez-Martinez, Irene
    Yaya, A.
    Ewels, C.
    Date
    2012
    Type
    Journal Article
    
    Metadata
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    Citation
    Zobelli, Alberto and Ivanovskaya, Viktoria and Wagner, Phillip and Suarez-Martinez, Irene and Yaya, Abu and Ewels, Chris P. 2012. A comparative study of density functional and density functional tight binding calculations of defects in graphene. Physica Status Solidi (b). 249 (2): pp. 276-282.
    Source Title
    Physica Status Solidi A
    DOI
    10.1002/pssb.201100630
    ISSN
    18626300
    School
    Nanochemistry Research Institute (Research Institute)
    URI
    http://hdl.handle.net/20.500.11937/18106
    Collection
    • Curtin Research Publications
    Abstract

    The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study of defect structures, energies, and dynamics between DFTB results obtained using the dftb+ code, and density functional results using the localized Gaussian orbital code, AIMPRO. DFTB accurately reproduces structures and energies for a range of point defect structures such as vacancies and Stone–Wales defects in graphene, as well as various unfunctionalized and hydroxylated graphene sheet edges. Migration barriers for the vacancy and Stone–Wales defect formation barriers are accurately reproduced using a nudged elastic band approach. Finally we explore the potential for dynamic defect simulations using DFTB, taking as an example electron irradiation damage in graphene.

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