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    Constant Pressure Molecular Modeling of Six Optimised Titanium Oxide Polymorphs: Metal Oxide Semiconductors

    Access Status
    Fulltext not available
    Authors
    Akindeju, M
    Pareek, Vishnu
    Rohl, Andrew
    Carter, Damien
    Tade, Moses
    Date
    2010
    Type
    Journal Article
    
    Metadata
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    Citation
    Akindeju, M. and Pareek, V. and Rohl, A. and Carter, D. and Tade, M. 2010. Constant Pressure Molecular Modeling of Six Optimised Titanium Oxide Polymorphs: Metal Oxide Semiconductors. International Journal of Chemistry. 2 (1): pp. 26-37.
    Source Title
    International Journal of Chemistry
    ISSN
    1916-9698
    School
    Department of Chemical Engineering
    URI
    http://hdl.handle.net/20.500.11937/25956
    Collection
    • Curtin Research Publications
    Abstract

    Six polymorphs of Titania which include Rutile, Anatase, Brookite, high-pressure Brookite, the columbite-type TiO2-II and Corundum-like type CLT, have been modelled under constant pressure using the General Utility Lattice Program (GULP) with results comparing favourably with the classical and long standing molecular dynamics model by Matsui and Akaogi (1991). Using energy (Buckingham potential model) minimization criteria with no need for thermal expansivity correction, the simulation yielded satisfactory mechanical and thermodynamic properties, and produced stable optimized nanoparticle for the polymorphs investigated except the CLT. Our procedure and results were validated by conducting a Molecular Dynamic optimization for all six polymorphs and using the Broyden-Fletcher-Goldfarb-Shanno: BFGS optimizer with a secondary switch to Rational Functional Optimization- RFO with satisfactory results. Our simulations suggests that enhanced performances for wide-bandgap semiconductors and of photovoltaic cell electrodes can be a reality with lower heat capacity Titania polymorphs.

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