Curtin University Homepage
  • Library
  • Help
    • Admin

    espace - Curtin’s institutional repository

    JavaScript is disabled for your browser. Some features of this site may not work without it.
    View Item 
    • espace Home
    • espace
    • Curtin Research Publications
    • View Item
    • espace Home
    • espace
    • Curtin Research Publications
    • View Item

    NanoCap: A framework for generating capped carbon nanotubes and fullerenes

    199791_199791.pdf (1.791Mb)
    Access Status
    Open access
    Authors
    Robinson, Marc
    Marks, Nigel
    Date
    2014
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Robinson, M. and Marks, N. 2014. NanoCap: A framework for generating capped carbon nanotubes and fullerenes. Computer Physics Communications. 185 (10): pp. 2519-2526.
    Source Title
    Computer Physics Communications
    DOI
    10.1016/j.cpc.2014.05.029
    ISSN
    0010-4655
    School
    Nanochemistry Research Institute (Research Institute)
    Remarks

    NOTICE: This is the author’s version of a work that was accepted for publication in Computer Physics Communications. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Computer Physics Communications, Vol. 185, Issue 10 (2014). doi: 10.1016/j.cpc.2014.05.029

    URI
    http://hdl.handle.net/20.500.11937/39633
    Collection
    • Curtin Research Publications
    Abstract

    NanoCap provides both libraries and a standalone application for the construction of capped nanotubes of arbitrary chirality and fullerenes of any radius. Structures are generated by constructing a set of optimal dual graph topologies which are subsequently optimised using a carbon interatomic potential. Combining this approach with a GUI featuring 3D rendering capabilities allows for the rapid inspection of physically sensible structures which can be used as input for molecular simulation.

    Advanced search

    Browse

    Communities & CollectionsIssue DateAuthorTitleSubjectDocument TypeThis CollectionIssue DateAuthorTitleSubjectDocument Type

    My Account

    Admin

    Statistics

    Most Popular ItemsStatistics by CountryMost Popular Authors

    Follow Curtin

    • 
    • 
    • 
    • 
    • 

    CRICOS Provider Code: 00301JABN: 99 143 842 569TEQSA: PRV12158

    Copyright | Disclaimer | Privacy statement | Accessibility

    Curtin would like to pay respect to the Aboriginal and Torres Strait Islander members of our community by acknowledging the traditional owners of the land on which the Perth campus is located, the Whadjuk people of the Nyungar Nation; and on our Kalgoorlie campus, the Wongutha people of the North-Eastern Goldfields.