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    The first atomistic modelling-aided reproduction of morphologically defective single walled carbon nanohorns

    Access Status
    Fulltext not available
    Authors
    Furmaniak, S.
    Terzyk, A.
    Kaneko, K.
    Gauden, P.
    Kowalczyk, Piotr
    Itoh, T.
    Date
    2013
    Type
    Journal Article
    
    Metadata
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    Citation
    Furmaniak, Sylwester and Terzyk, Artur and Kaneko, Katsumi and Gauden, Piotr and Kowalczyk, Piotr and Itoh, Tsutomu. 2013. The first atomistic modelling-aided reproduction of morphologically defective single walled carbon nanohorns. Physical Chemistry Chemical Physics. 15: pp. 1232-1240.
    Source Title
    Physical Chemistry Chemical Physics
    DOI
    10.1039/c2cp43371k
    ISSN
    1463-9076
    URI
    http://hdl.handle.net/20.500.11937/34254
    Collection
    • Curtin Research Publications
    Abstract

    A new modelling-aided approach for the atomistic model of single walled carbon nanohorn (SWNH) creation is presented, based on experimental evidence, on realistic potential of carbon–carbon interactions and on molecular simulations. A new model of SWNHs is next used to predict Ar adsorption properties and to check the molecular fundamentals of the adsorption mechanism. The influence of the apex angle value, nanohorn diameter and nanohorn length on the shapes of isotherms, enthalpy, high resolution as-plots and adsorption potential distribution curves is checked. Finally the comparison with new experimental Ar adsorption results is shown and the conclusions on the porosity of real SWNH aggregates are given.

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