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

    The green's function density functional tight-binding (gDFTB) method for molecular electronic conduction

    Access Status
    Fulltext not available
    Authors
    Reimers, J.
    Solomon, G.
    Gagliardi, A.
    Bilic, Ante
    Hush, N.
    Frauenheim, T.
    Di Carlo, A.
    Pecchia, A.
    Date
    2007
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Reimers, Jeffrey and Solomon, Gemma and Gagliardi, Alessio and Bilic, Ante and Hush, Noel and Frauenheim, Thomas and Di Carlo, Aldo and Pecchia, Alessandro. 2007. The green's function density functional tight-binding (gDFTB) method for molecular electronic conduction. Journal of Physical Chemistry A 111 (26): 5692-5702.
    Source Title
    Journal of Physical Chemistry A
    Additional URLs
    http://pubs.acs.org/cgi-bin/article.cgi/jpcafh/2007/111/i26/pdf/jp070598y.pdf
    Faculty
    Department of Applied Chemistry
    Division of Engineering, Science and Computing
    Faculty of Science
    Remarks

    Open access to this article will be available 12 months after publication via the website of the American Chemical Society. http://acswebcontent.acs.org/home.html

    The website for the Journal of Physical Chemistry A is available at: http://pubs.acs.org/journals/jpcafh/index.html

    and from the Alternatives Locations field (above).

    URI
    http://hdl.handle.net/20.500.11937/25771
    Collection
    • Curtin Research Publications
    Abstract

    A review is presented of the nonequilibrium Green's function (NEGF) method "gDFTB" for evaluating elastic and inelastic conduction through single molecules employing the density functional tight-binding (DFTB) electronic structure method. This focuses on the possible advantages that DFTB implementations of NEGF have over conventional methods based on density functional theory, including not only the ability to treat large irregular metal-molecule junctions with high nonequilibrium thermal distributions but perhaps also the ability to treat dispersive forces, bond breakage, and open-shell systems and to avoid large band lineup errors. New results are presented indicating that DFTB provides a useful depiction of simple gold-thiol interactions. Symmetry is implemented in DFTB, and the advantages it brings in terms of large savings of computational resources with significant increase in numerical stability are described. The power of DFTB is then harnessed to allow the use of gDFTB as a real-time tool to discover the nature of the forces that control inelastic charge transport through molecules and the role of molecular symmetry in determining both elastic and inelastic transport. Future directions for the development of the method are discussed.

    Related items

    Showing items related by title, author, creator and subject.

    • A comparative study of density functional and density functional tight binding calculations of defects in graphene
      Zobelli, A.; Ivanovskaya, V.; Wagner, P.; Suarez-Martinez, Irene; Yaya, A.; Ewels, C. (2012)
      The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study ...
    • Trans-1,2-Dicyano-cyclopropane and Other Cyano-cyclopropane Derivatives : a theoretical and experimental VA, VCD, Raman and ROA spectroscopic study.
      Jalkanen, Karl; Gale, Julian; Jalkanen, G.; McIntosh, D.; El-Azhary, A.; Jensen, G. (2007)
      In this work we present the experimental vibrational absorption (VA), vibrational circular dichroism(VCD) and Raman spectra for (+)-trans-1(S),2(S)-dicyanocyclopropane and its dideuterio derivative, trans-1(S),2(S)-dicy ...
    • Generalized method for constructing the atomic coordinates of nanotube caps
      Robinson, M.; Suarez-Martinez, Irene; Marks, Nigel (2013)
      A practical numerical method for the rapid construction of nanotube caps is proposed. Founded upon the notion of lattice duality, the algorithm considers the face dual representation of a given nanotube which is used to ...
    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.