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    Interatomic Potentials for Simulating MnO2 Polymorphs

    Access Status
    Fulltext not available
    Authors
    Fleming, Sean
    Rohl, Andrew
    Morton, Jonathon
    Ward, C.
    Date
    2005
    Type
    Journal Article
    
    Metadata
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    Citation
    Fleming, Sean and Rohl, Andrew and Morton, Jonathon and Ward, Chris B.. 2005. Interatomic Potentials for Simulating MnO2 Polymorphs. Molecular Simulation 31 (1): 25-32.
    Source Title
    Molecular Simulation
    DOI
    10.1080/08927020412331298702
    Faculty
    Department of Applied Chemistry
    Division of Engineering, Science and Computing
    Faculty of Science
    URI
    http://hdl.handle.net/20.500.11937/16354
    Collection
    • Curtin Research Publications
    Abstract

    Interatomic potentials for manganese dioxide have been derived via fitting to the structures of the chain MnO2 polymorphs, pyrolucite and ramsdellite. The quality of the potentials was assessed by using them to simulate the structure of spinel-based l-MnO2, which was not part of the fitting set. Lattice parameters of all three structures were reproduced to within 2% of the experimental values. The potentials have also been used to successfully simulate the idealised structures of the MnO2 polymorphs containing tunnels and suggest that tunnels larger than 2 3 3 are not stable without the presence of additional species within them. The stabilities of the polymorphs have been calculated and, somewhat unexpectedly, the spinel-based structure is found to be less stable that the tunnel structures.

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