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Manipulating Quantum Interference between σ and π Orbitals in Single-Molecule Junctions via Chemical Substitution and Environmental Control

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Download Hi-Res ImageDownload to MS-PowerPointCite This:ACS Nano 2023, 17, 16, 16107-16114
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    Manipulating Quantum Interference between σ and π Orbitals in Single-Molecule Junctions via Chemical Substitution and Environmental Control
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    • Hannah E. Skipper
      Hannah E. Skipper
      Department of Chemistry, Boston University, Boston, Massachusetts 02215, United States
      More by Hannah E. Skipper
    • Brent Lawson
      Brent Lawson
      Department of Physics, Boston University, Boston, Massachusetts 02215, United States
      More by Brent Lawson
    • Xiaoyun Pan
      Xiaoyun Pan
      Department of Chemistry, Boston University, Boston, Massachusetts 02215, United States
      More by Xiaoyun Pan
    • Vera Degtiareva
      Vera Degtiareva
      Department of Physics, Boston University, Boston, Massachusetts 02215, United States
      More by Vera Degtiareva
    • Maria Kamenetska*
      Maria Kamenetska
      Department of Chemistry, Boston University, Boston, Massachusetts 02215, United States
      Department of Physics, Boston University, Boston, Massachusetts 02215, United States
      Division of Material Science and Engineering, Boston University, Boston, Massachusetts 02215, United States
      *Email for M.K.: [email protected]
      More by Maria Kamenetska
      Orcidhttps://orcid.org/0000-0002-0390-035X
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    ACS Nano

    Cite this: ACS Nano 2023, 17, 16, 16107–16114
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    https://doi.org/10.1021/acsnano.3c04963
    Published August 4, 2023
    Copyright © 2023 American Chemical Society
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    Abstract

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    Understanding and manipulating quantum interference (QI) effects in single molecule junction conductance can enable the design of molecular-scale devices. Here we demonstrate QI between σ and π molecular orbitals in an ∼4 Å molecule, pyrazine, bridging source and drain electrodes. Using single molecule conductance measurements, first-principles analysis, and electronic transport calculations, we show that this phenomenon leads to distinct patterns of electron transport in nanoscale junctions, such as destructive interference through the para position of a six-membered ring. These QI effects can be tuned to allow conductance switching using environmental pH control. Our work lays out a conceptual framework for engineering QI features in short molecular systems through synthetic and external manipulation that tunes the energies and symmetries of the σ and π channels.

    Copyright © 2023 American Chemical Society

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    • Additional theoretical calculations and details and additional conductance data and controls (PDF)

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    Cited By

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    This article is cited by 2 publications.

    1. Minglang Wang, Qi Zhou, Zirui Xu, Guang-Ping Zhang. Azaindole: A Candidate Anchor for Regulating Charge Polarity and Inducing Resonance Transmission at the Fermi Level via Dehydrogenation. The Journal of Physical Chemistry A 2024, 128 (46) , 9861-9868. https://doi.org/10.1021/acs.jpca.4c05203
    2. Brent Lawson, Efrain Vidal, Jr., Sigifredo Luna, Michael M. Haley, Maria Kamenetska. Extreme Anomalous Conductance Enhancement in Neutral Diradical Acene-like Molecular Junctions. ACS Nano 2024, 18 (42) , 29059-29066. https://doi.org/10.1021/acsnano.4c10183
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    ACS Nano

    Cite this: ACS Nano 2023, 17, 16, 16107–16114
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acsnano.3c04963
    Published August 4, 2023
    Copyright © 2023 American Chemical Society
    Request reuse permissions

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