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    Implementation of a Z-matrix approach within the SIESTA periodic boudnary conditions code and its application to surface adsorption

    19731_downloaded_stream_249.pdf (547.5Kb)
    Access Status
    Open access
    Authors
    Hoft, R.
    Gale, Julian
    Ford, M.
    Date
    2006
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Hoft, R and Gale, Julian and Ford, M. 2006. Implementation of a Z-matrix approach within the SIESTA periodic boudnary conditions code and its application to surface adsorption. Molecular Simulation 32 (8): 593-598.
    Source Title
    Molecular Simulation
    Additional URLs
    http://www.informaworld.com/openurl?genre=article&id=doi:10.1080/08927020600900337
    Faculty
    Department of Applied Chemistry
    Division of Engineering, Science and Computing
    Faculty of Science
    Remarks

    This is an electronic version of an article published in Hoft, R and Gale, Julian and Ford, M (2006) Implementation of a Z-matrix approach within the SIESTA periodic boundary conditions code and its application to surface adsorption, Molecular Simulation 32(8):593-598.

    Molecular Simulation is available online at:

    <a href="http://www.informaworld.com/openurl?genre=article&id=doi:10.1080/08927020600900337">http://www.informaworld.com/openurl?genre=article&id=doi:10.1080/08927020600900337</a>

    URI
    http://hdl.handle.net/20.500.11937/3767
    Collection
    • Curtin Research Publications
    Abstract

    We implement a flexible Z-matrix approach in the density functional theory (DFT) periodic boundary conditions code, SIESTA. This allows a mixture of Z-matrix and Cartesian coordinates to be used for geometry specification and optimisation. In addition, geometry constraints in the form of fixed coordinates and fixed linear relationships between coordinates can be specified. A Z-matrix approach in condensed phase calculations can be advantageous, for example in studying molecular adsorption onto a surface, both in terms of flexibility and efficiency.We demonstrate our implementation for the case of thiol adsorption on the Au(111) surface.

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