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).

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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