First-Principles Studies of Single-Molecule Junctions: Conductance and Mechanically-Controlled Switching

ORAL

Abstract

We explore the conductance of amine- and pyridine-Au single-molecule junctions, in the context of recent experiments, with a density-functional theory (DFT)-based scattering state approach. Using a physically motivated self-energy correction, we compute conductance values in good agreement with experiment, in contrast to DFT values that are too large[1]. We investigate quantitatively conductance trends, and demonstrate, together with experiment, that reversible conductance switching can result from mechanically-induced changes in the metal-molecule contact geometry in pyridine-Au junctions. [1] Quek et al, Nano Lett 7, 3477 (2007)

*Support: DOE (DE-AC02-05CH11231, DE-AC02-98CH10886), NSF (DMR-0551195, DMR04-39768, CHE-0117752), NYSTAR, NERSC

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Authors

  • Su Ying Quek

    • Molecular Foundry, Lawrence Berkeley National Lab

  • Hyoung Joon Choi

    • Department of Physics and IPAP, Yonsei University, Seoul

  • Steven G. Louie

    • Department of Physics, University of California, Berkeley and Lawrence Berkeley National Lab

  • Mark S. Hybertsen

    • Center for Functional Nanomaterials, Brookhaven National Lab

  • Latha Venkataraman

    • Department of Applied Physics and Applied Mathematics and Center for Electron Transport in Nanostructures, Columbia University

  • J.B. Neaton

    • Molecular Foundry, Lawrence Berkeley National Lab