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    Atomistic theory and simulation of the morphology and structure of ionic nanoparticles

    186761_186761.pdf (1.615Mb)
    Access Status
    Open access
    Authors
    Spagnoli, Dino
    Gale, Julian
    Date
    2012
    Type
    Journal Article
    
    Metadata
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    Citation
    Spagnoli, Dino and Gale, Julian D. 2012. Atomistic theory and simulation of the morphology and structure of ionic nanoparticles. Nanoscale. 4: pp. 1051-1067.
    Source Title
    Nanoscale Research Letters
    DOI
    10.1039/c1nr11106j
    ISSN
    20403364
    URI
    http://hdl.handle.net/20.500.11937/36593
    Collection
    • Curtin Research Publications
    Abstract

    Computational techniques are widely used to explore the structure and properties of nanomaterials. This review surveys the application of both quantum mechanical and force field based atomistic simulation methods to nanoparticles, with a particular focus on the methodologies available and the ways in which they can be utilised to study structure, phase stability and morphology. The main focus of this article is on partially ionic materials, from binary semiconductors through to mineral nanoparticles, with more detailed considered of three examples, namely titania, zinc sulphide and calcium carbonate.

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