Conductance switching in a molecular device: The role of side groups and intermolecular interactions

Jeremy Philip Taylor, Mads Brandbyge, Kurt Stokbro

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    Abstract

    We report first-principles studies of electronic transport in monolayers of Tour wires functionalized with different side groups. An analysis of the scattering states and transmission eigenchannels suggests that the functionalization does not strongly affect the resonances responsible for current flow through the monolayer. However, functionalization has a significant effect on the interactions within the monolayer, so that monolayers with NO2 side groups exhibit local minima associated with twisted conformations of the molecules. We use our results to interpret observations of negative differential resistance and molecular memory in monolayers of NO2 functionalized molecules in terms of a twisting of the central ring induced by an applied bias potential.
    Original languageEnglish
    JournalPhysical Review B Condensed Matter
    Volume68
    Issue number12
    Pages (from-to)121101
    ISSN0163-1829
    DOIs
    Publication statusPublished - 2003

    Bibliographical note

    Copyright (2003) American Physical Society.

    Keywords

    • SYSTEMS
    • TRANSPORT
    • ELECTRONICS
    • NEGATIVE DIFFERENTIAL RESISTANCE

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