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    Quantum estimation of impurity effect for KDP crystal growth

    Access Status
    Fulltext not available
    Authors
    Asakuma, Y.
    Jee, L.
    Nishimura, M.
    Ang, Ming
    Tade, Moses
    Maeda, K.
    Fukui, K.
    Date
    2008
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Asakuma, Y. and Jee, L. and Nishimura, M. and Ang, M. and Tade, M. and Maeda, K. and Fukui, K. 2008. Quantum estimation of impurity effect for KDP crystal growth. Journal of Molecular Structure: THEOCHEM. 851 (1-3): pp. 225-231.
    Source Title
    Journal of Molecular Structure: THEOCHEM
    DOI
    10.1016/j.theochem.2007.11.017
    ISSN
    0166-1280
    School
    Department of Chemical Engineering
    URI
    http://hdl.handle.net/20.500.11937/14223
    Collection
    • Curtin Research Publications
    Abstract

    Many researchers have studied the impurity effect, which usually prevents step propagation of crystal surface. However, this effect has never been analyzed quantum-theoretically. Four aspects of impurity effect by metal ion for KDP crystal were investigated in this study by using Gaussian software and their tendencies were quantitatively considered through calculation results of quantum chemistry such as atomic charge and electrostatic potential of impurity. In particular, electrostatic distribution of impurity molecule is an important factor for impurity effect because the attractive force between (1 0 0) face and impurity can be predicted from these distributions. © 2007 Elsevier B.V. All rights reserved.

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