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    Multilevel Computational Analysis of Fluorocarbon Polyatomic Deposition on Diamond

    Access Status
    Fulltext not available
    Authors
    Devine, B.
    Jang, I.
    Kemper, T.
    Lee, D.
    Gale, Julian
    Iordanova, N.
    Simmott, S.
    Date
    2010
    Type
    Journal Article
    
    Metadata
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    Citation
    Devine, Bryce and Jang, Inkook and Kemper, Travis and Lee, Donghwa and Gale, Julian D. and Iordanova, Nedialka and Simmott, Susan B. 2010. Multilevel Computational Analysis of Fluorocarbon Polyatomic Deposition on Diamond. Journal of Physical Chemistry. 114 (29): pp. 12535-12544.
    Source Title
    Journal of Physical Chemistry
    DOI
    10.1021/jp100667n
    ISSN
    0022-3654
    Faculty
    Nanochemistry Research Institute (NRI)
    Faculty of Science and Engineering
    School
    Nanochemistry Research Institute (Research Institute)
    URI
    http://hdl.handle.net/20.500.11937/5318
    Collection
    • Curtin Research Publications
    Abstract

    Hyperthermal polyatomic fluorocarbon (FC) deposition upon the diamond (111) surface is simulated and analyzed at several levels of computational theory. Classical molecular dynamics simulations using the reactive empirical bond order (REBO) potential are used to categorize the surface reactions that occur during radical deposition. Molecular dynamics (MD) simulations, using density functional theory (DFT-MD) via the SIESTA method and program, are used to corroborate the findings from the classical simulations and to categorize reactions that occur during cation deposition. Finally, reaction enthalpies are calculated with higher level quantum mechanical methods using a cluster model to verify and refine the predictions from the MD simulations. The multilevel analysis predicts that FC radicals add directly to the diamond (111) surface with the simultaneous formation of HF. In contrast, FC cations preferentially dissociate H from the surface leaving behind a cationic carbon site. Cations and radical species are found to prefer different reaction pathways, which limits the applicability of REBO. Furthermore, the comparison reveals a difference in the predicted reaction probabilities between REBO and DFT which is attributable to the short cut off distance for interaction in the current REBO formulation.

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