Ab initio studies of electronic transport through amine-Au-linked junctions of photoactive molecules

ORAL

Abstract

Molecules linked to Au electrodes via amine groups have been shown to result in reproducible molecular conductance values for a wide range of single-molecule junctions [1,2]. Recent calculations have shown that these linkages result in a junction conductance relatively insensitive to atomic structure [3]. Here we exploit these well-defined linkages to study the effect of isomerization on conductance for the photoactive molecule 4,4'-diaminoazobenzene. We use a first-principles scattering-state method based on density-functional theory to explore structure and transport properties of the cis and trans isomers of the molecule, and we discuss implications for experiment. [1] L Venkataraman et al., Nature 442, 904-907 (2006); [2] L Venkataraman et al., Nano Lett. 6, 458-462 (2006); [3] SY Quek et al., Nano Lett. 7, 3477-3482 (2007).

*Support from DOE (DE-AC02-05CH11231), NSF (DMR07-05941 and IGERT Fellowship); computational resources from NERSC, TeraGrid.

–

Authors

  • David A. Strubbe

    • Dept. of Physics, University of California, Berkeley; Materials Sciences Division, Lawrence Berkeley National Laboratory

  • Su Ying Quek

    • Molecular Foundry, LBNL

  • Latha Venkataraman

    • Columbia University, Department of Applied Physics
    • Dept. of Applied Physics, Columbia Univ.
    • Columbia University

  • Hyoung Joon Choi

    • Department of Physics and IPAP,Yonsei University, Korea
    • Department of Physics and IPAP, Yonsei University, Seoul, Korea
    • Department of Physics and IPAP, Yonsei University
    • Dept. of Physics and IPAP, Yonsei Univ.

  • J. B. Neaton

    • Lawrence Berkeley National Laboratory
    • The Molecular Foundry, Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Molecular Foundry, LBNL
    • Molecular Foundry, Lawrence Berkeley National Laboratory

  • Steven G. Louie

    • Department of Physics, UC Berkeley
    • Department of Physics, University of California at Berkeley and Materials Sciences Division of Lawrence Berkeley National Laboratory
    • UC Berkeley, and LBL
    • UC Berkeley
    • Dept. of Physics, UC Berkeley; MSD, LBNL
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Molecular Foundry, LBNL and Physics Dept, UC Berkeley
    • UC Berkeley and LBNL
    • University of California at Berkeley and Lawrence Berkeley National Laboratory