(a) Chain of four Au atoms connected to Au electrodes. All atoms in the C region have been relaxed. The dynamical regions, where atoms can vibrate, are marked as DR1 and DR2. (b) Energy-dependent transmission τ(E) and the four largest transmission probabilities τ1(E) to τ4(E) of the eigenchannels. The Fermi energy EF is indicated by a vertical dashed line. (c) Wavefunctions Ψ1 to Ψ4 of the corresponding, left-incoming transmission eigenchannels, evaluated at the Fermi energy. The isosurface value is 0.012 Å-3/2 for Ψ1 and 0.004 Å-3/2 for Ψ2 to Ψ4.

C13: Mechanical control of charge transport through nanostructures

Funding period: 10/2013 – 12/2019

Principal investigator: Fabian Pauly 

Scientific staff: Safa Golrokh Bahoosh, Andreas Irmler, Simon Lamowski, Dongzhe Li, Léon Alexander Martin, Werner Schosser, Dinesh Yadav

We study the influence of vibrational modes on the charge current and its fluctuations in atomic and molecular junctions with material-specific ab-initio techniques. Existing theoretical models are extended to include the coupling of the vibrations in the central scattering region to the surrounding electrodes to obtain a realistic description of current-induced heating. Applied to nonmagnetic systems in the first part, the techniques are generalized in the second part to treat noncollinearly magnetic nanostructures. We study the scattering between different transmission and spin channels due to vibrations and naturally take into account multiple electronic levels and vibrational modes. The externally adjustable distance between the electrodes controls precisely electronic couplings and vibrational properties, while magnetic fields provide additional external means for manipulating junctions that contain magnetic atoms or molecules.

For further information please also refer to the group websites: AG Pauly

List of publications

2019

  • J. Koo, Y. Jang, L. A. Martin, D. Kim, H. Jeong, K. Kang, W. Lee, J.-W. Kim, W.-T. Hwang, D. Xiang, E. Scheer, M. Kabdulov, T. Huhn, F. Pauly, and T. Lee
    Unidirectional Real-Time Photoswitching of Diarylethene Molecular Junctions with Multilayer Graphene Electrodes
    ACS Appl. Mater. Interfaces 11, 11645 (2019) - DOI: 10.1021/acsami.8b19372
  • W. M. Schosser, L. A. Zotti, J. C. Cuevas, and F. Pauly
    Doping hepta-alanine by tryptophan: A theoretical study of its effect on the electrical conductance of peptide-based single-molecule junctions
    J. Chem. Phys. 150, 174705 (2019) - DOI: 10.1063/1.5090457

2018

  • R. Miao, H. Xu, M. Skripnik, L. Cui, K. Wang, K. G. L. Pedersen, M. Leijnse, F. Pauly, K. Wärnmark, E. Meyhofer, P. Reddy, and H. Linke
    Influence of quantum interference on the thermoelectric properties of molecular junctions
    Nano Lett. 18, 5666 (2018) - DOI: 10.1021/acs.nanolett.8b02207
  • D. Stefani, K. J. Weiland, M. Skripnik, C. Hsu, M. L. Perrin, M. Neuburger, M. Mayor, F. Pauly and H. S. J. van der Zant
    Large conductance variations in a mechanosensitive single-molecule junction
    Nano Lett. 18, 5981 (2018) - DOI: 10.1021/acs.nanolett.8b02810
  • S. Bouvron, R. Maurand, A. Graf, P. Erler, L. Gragnaniello, M. Skripnik, D. Wiedmann, C. Engesser, C. Nef, W. Fu, C. Schönenberger, F. Pauly, and M. Fonin
    Charge transport in a single molecule transistor probed by scanning tunneling microscopy

    Nanoscale 10, 1487 (2018) - DOI: 10.1039/C7NR06860C  (cooperation of C13 and C14)

2017

  • Y. Kim, S. G. Bahoosh, D. Sysoiev, T. Huhn, F. Pauly, and E. Scheer
    Inelastic electron tunneling spectroscopy in difurylethene-based photochromic single-molecule junctions
    Beilstein J. Nanotechnol. 8, 2606 (2017) - DOI: 10.3762/bjnano.8.261
  • L. Gerhard, K. Edelmann, J. Homberg, M. Valášek, S. G. Bahoosh, M. Lukas, F. Pauly, M. Mayor, and W. Wulfhekel
    An electrically actuated molecular toggle switch
    Nat. Commun. 8, 14672 (2017) - DOI: 10.1038/ncomms14672

     

2016

  • K. Kanthasamy, M. Ring, D. Nettelroth, C. Tegenkamp, H. Butenschön, F. Pauly, and H. Pfnür
    Charge Transport through Ferrocene Diamine Single-Molecule Junctions
    Small 12, 4849 (2016) - DOI: 10.1002/smll.201601051
  • S. Scheerer, M. Linseis, E. Wuttke, S. Weickert, M.. Drescher, O. Tröppner, I. Ivanovic-Burmazovic, A. Irmler, F. Pauly, R.F. Winter
    Redox-Active Tetraruthenium Macrocycles Built from 1,4-Divinylphenylene-Bridged Diruthenium Complexes
    Chem. Eur. J. 22, 9574 (2016) -  (cooperation of C13 and C14)
    DOI: 10.1002/chem.201601384, Hot Paper - Cover Picture
  •  M. A. Karimi, S. G. Bahoosh, M. Valášek, M. Bürkle, M. Mayor, F. Pauly, and E. Scheer
    Identification of the current path for a conductive molecular wire on a tripodal platform
    Nanoscale 8, 10582 (2016) - DOI: 10.1039/C5NR08708B
  • M. A. Karimi, S. G. Bahoosh, M. Herz, R. Hayakawa, F. Pauly, and E. Scheer
    Shot noise of 1,4-benzenedithiol single-molecule junctions,
    Nano Letters 16, 1803 (2016) - DOI: 10.1021/acs.nanolett.5b04848

2015

  • P. Erler, P. Schmitt, N. Barth, A. Irmler, S. Bouvron, T. Huhn, U. Groth, F. Pauly, L. Gragnaniello, and M. Fonin,
    Highly Ordered Surface Self-Assembly of Fe4 Single Molecule Magnets
    Nano Lett. 15, 4546 (2015) - DOI: 10.1021/acs.nanolett.5b01120
  •  J. Liu, T. Wächter, A. Irmler, P. G. Weidler, H. Gliemann, F. Pauly, V. Mugnaini, M. Zharnikov, and C. Wöll
    Electric Transport Properties of Surface-Anchored Metal–Organic Frameworks and the Effect of Ferrocene Loading
    ACS Appl. Mater. Interfaces 7, 9824 (2015) - DOI: 10.1021/acsami.5b01792
  • C. Evangeli, Manuel Matt, L. Rincón-García, F. Pauly, P. Nielaba, G. Rubio-Bollinger, J. C. Cuevas, and N. Agraït
    Quantum Thermopower of Metallic Atomic-Size Contacts at Room Temperature
    Nano Lett. 15, 1006 (2015) - DOI: 10.1021/nl503853v

2014

  • R. Chen, M. Matt, F. Pauly, P. Nielaba, J. C. Cuevas, and D. Natelson
    Shot noise variation within ensembles of gold atomic break junctions at room temperature
    J. Phys.: Condens. Matter 26, 474204 (2014) - DOI: 10.1088/0953-8984/26/47/474204
  •  L. A. Zotti, M. Bürkle, F. Pauly, W. Lee, K. Kim, W. Jeong, Y. Asai, P. Reddy, and J. C. Cuevas
    Heat dissipation and its relation to thermopower in single-molecule junctions
    New J. Phys. 16,015004 (2014) - DOI: 10.1088/1367-2630/16/1/015004

     

2013

  • M. Bürkle, J. K. Viljas, T. J. Hellmuth, E. Scheer, F. Weigend, G. Schön, and F. Pauly
    Influence of vibrations on electron transport through nanoscale contacts
    Phys. Status Solidi B 250, No. 11, 2468–2480 (2013) - DOI: 10.1002/pssb.201350212
  • C. Schirm, M. Matt, F. Pauly, J. C. Cuevas, P. Nielaba, and E. Scheer
    A current-driven single-atom memory
    Nature Nanotechnology 8, 645 (2013) - DOI: 10.1038/nnano.2013.170
  • M. Vadai, N. Nachman, M. Bürkle, F. Pauly, J. C. Cuevas, and Y. Selzer
    Plasmon-induced conductance enhancement in single-molecule
    J. Phys. Chem. Lett. 4, 2811 (2013) -DOI: 10.1021/jz4014008
  • W. Lee, K. Kim, W. Jeong, L. A. Zotti, F. Pauly, J. C. Cuevas, and P. Reddy
    Heat dissipation in atomic-scale junctions
    Nature 498, 209 (2013) - DOI: 10.1038/nature12183