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    From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport

    168983_42747_nanorib_07.pdf (1.233Mb)
    Access Status
    Open access
    Authors
    Bilic, Ante
    Gale, Julian
    Sanvito, S.
    Date
    2011
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Bilic, Ante and Gale, Julian and Sanvito, Stefano. 2011. From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport. Physical Review B. 84 (20): pp. 205436-205436.
    Source Title
    Physical Review B
    DOI
    10.1103/PhysRevB.84.205436
    ISSN
    10980121
    School
    Nanochemistry Research Institute (Research Institute)
    URI
    http://hdl.handle.net/20.500.11937/9838
    Collection
    • Curtin Research Publications
    Abstract

    class of molecular ribbons, with almost-ideal charge transmission, that is weakly dependent on the anchoring structure or electrode crystalline orientation and easy to synthesize has been identified. Charge transport through two sets of aromatic nanoribbons, based on the pyrene and perylene motifs, has been investigated using density functional theory combined with the nonequilibrium Green's function method. The effects of wire length and multiple terminal thiolate groups at the junction with gold leads have been examined. For the oligopyrene series, an exponential drop in the conductance with the increase of the wire length is found. In contrast, the oligoperylene series of nanoribbons, with dual thiolate groups, exhibits no visible length dependence, indicating that the contacts are the principal source of the resistance. Between the Au(001) leads, the transmission spectra of the oligoperylenes display a continuum of highly conducting channels and the resulting conductance is nearly independent of the bias. The predictions are robust against artefacts from the exchange-correlation potential, as evidenced from the self-interaction corrected calculations. Therefore, oligoperylene nanoribbons show the potential to be the almost-ideal wires for molecular circuitry.

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