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    Anomalous length dependence of conductance of aromatic nanoribbons with amine anchoring groups

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    Type
    Article
    Authors
    Bilić, Ante
    Sanvito, Stefano
    KAUST Grant Number
    FIC/2010/08
    Date
    2012-09-06
    Permanent link to this record
    http://hdl.handle.net/10754/597581
    
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    Abstract
    Two sets of aromatic nanoribbons, based around a common hexagonal scaffolding, with single and dual terminal amine groups have been considered as potential molecular wires in a junction formed by gold leads. Charge transport through the two-terminal device has been modeled using density functional theory (with and without self-interaction correction) and the nonequilibrium Green's function method. The effects of wire length, multiple terminal contacts, and pathways across the junction have been investigated. For nanoribbons with the oligopyrene motif and conventional single amine terminal groups, an increase in the wire length causes an exponential drop in the conductance. In contrast, for the nanoribbons with the oligoperylene motif and dual amine anchoring groups the predicted conductance rises with the wire length over the whole range of investigated lengths. Only when the effects of self-interaction correction are taken into account, the conductance of the oligoperylene ribbons exhibits saturation for longer members of the series. The oligoperylene nanoribbons, with dual amine groups at both terminals, show the potential to fully harness the highly conjugated system of π molecular orbitals across the junction. © 2012 American Physical Society.
    Citation
    Bilić A, Sanvito S (2012) Anomalous length dependence of conductance of aromatic nanoribbons with amine anchoring groups. Physical Review B 86. Available: http://dx.doi.org/10.1103/PhysRevB.86.125409.
    Sponsors
    This work was supported by the Flexible Electronics Theme of the CSIRO Future Manufacturing Flagship. A.B. thanks the CSIRO for support through the Julius Career Award. The use of the NCI National Facility supercomputers at the ANU is gratefully acknowledged. The SMEAGOL project is sponsored by Science Foundation of Ireland (Grant No. 07/IN/I945), by KAUST (FIC/2010/08) and by CRANN.
    Publisher
    American Physical Society (APS)
    Journal
    Physical Review B
    DOI
    10.1103/PhysRevB.86.125409
    ae974a485f413a2113503eed53cd6c53
    10.1103/PhysRevB.86.125409
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