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    Hydrogen bonding as the origin of the switching behavior in dithiolated phenylene-vinylene oligomers

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    Hydrogen bonding as the origin of the switching behavior in dithiolated phenylene-vinylene oligomers.pdf
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    Type
    Article
    Authors
    Obodo, Tobechukwu Joshua cc
    Gkionis, Konstantinos
    Rungger, Ivan
    Sanvito, Stefano
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2013-08-29
    Permanent link to this record
    http://hdl.handle.net/10754/315779
    
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    Abstract
    We investigate theoretically the switching behavior of a dithiolated phenylene-vinylene oligomer sandwiched between Au(111) electrodes using self-interaction corrected density-functional theory combined with the nonequilibrium Green's-function method for quantum transport. The molecule presents a configurational bistability, which can be exploited in constructing molecular memories, switches, and sensors. We find that protonation of the terminating thiol groups is at the origin of the change in conductance. H bonding at the thiol group weakens the S-Au bond and reduces by about one order of magnitude the transmission coefficient at the Fermi level, and thus the linear response conductance. Furthermore, protonation downshifts in energy the position of the highest occupied molecular orbital, so that the current of the protonated species is lower than that of the unprotonated one along the entire bias range investigated, from −1.5 to 1.5 V. A second protonation at the opposite thiol group has only minor effects and no further drastic reduction in transmission takes place. Our results allow us to re-interpret the experimental data originally attributing the conductance reduction to H dissociation.
    Citation
    Obodo JT, Gkionis K, Rungger I, Sanvito S, Schwingenschlögl U (2013) Hydrogen bonding as the origin of the switching behavior in dithiolated phenylene-vinylene oligomers. Phys Rev B 88. doi:10.1103/PhysRevB.88.085438.
    Publisher
    American Physical Society (APS)
    Journal
    Physical Review B
    DOI
    10.1103/PhysRevB.88.085438
    Additional Links
    http://link.aps.org/doi/10.1103/PhysRevB.88.085438
    ae974a485f413a2113503eed53cd6c53
    10.1103/PhysRevB.88.085438
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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