%0 Journal Article %1 Lokamani2023Thiophenyl %A Lokamani, Mani %A Kilibarda, Filip %A Günther, Florian %A Kelling, Jeffrey %A Strobel, Alexander %A Zahn, Peter %A Juckeland, Guido %A Gothelf, Kurt V. %A Scheer, Elke %A Gemming, Sibylle %A Erbe, Artur %D 2023 %J The Journal of Physical Chemistry Letters %K Anchoring Break Coupling Electronic Gold Group Junctions Thiophenyl %N 24 %P 5709-5717 %R 10.1021/acs.jpclett.3c00370 %T Stretch Evolution of Electronic Coupling of the Thiophenyl Anchoring Group with Gold in Mechanically Controllable Break Junctions %U /brokenurl# https://doi.org/10.1021/acs.jpclett.3c00370 %V 14 %X The current–voltage characteristics of a single-molecule junction are determined by the electronic coupling Γ between the electronic states of the electrodes and the dominant transport channel(s) of the molecule. Γ is profoundly affected by the choice of the anchoring groups and their binding positions on the tip facets and the tip–tip separation. In this work, mechanically controllable break junction experiments on the N,N′-bis(5-ethynylbenzenethiol-salicylidene)ethylenediamine are presented, in particular, the stretch evolution of Γ with increasing tip–tip separation. The stretch evolution of Γ is characterized by recurring local maxima and can be related to the deformation of the molecule and sliding of the anchoring groups above the tip facets and along the tip edges. A dynamic simulation approach is implemented to model the stretch evolution of Γ, which captures the experimentally observed features remarkably well and establishes a link to the microscopic structure of the single-molecule junction.

@article{Lokamani2023Thiophenyl, abstract = { The current–voltage characteristics of a single-molecule junction are determined by the electronic coupling Γ between the electronic states of the electrodes and the dominant transport channel(s) of the molecule. Γ is profoundly affected by the choice of the anchoring groups and their binding positions on the tip facets and the tip–tip separation. In this work, mechanically controllable break junction experiments on the N,N′-bis(5-ethynylbenzenethiol-salicylidene)ethylenediamine are presented, in particular, the stretch evolution of Γ with increasing tip–tip separation. The stretch evolution of Γ is characterized by recurring local maxima and can be related to the deformation of the molecule and sliding of the anchoring groups above the tip facets and along the tip edges. A dynamic simulation approach is implemented to model the stretch evolution of Γ, which captures the experimentally observed features remarkably well and establishes a link to the microscopic structure of the single-molecule junction. }, added-at = {2025-01-08T11:47:39.000+0100}, author = {Lokamani, Mani and Kilibarda, Filip and G{\"u}nther, Florian and Kelling, Jeffrey and Strobel, Alexander and Zahn, Peter and Juckeland, Guido and Gothelf, Kurt V. and Scheer, Elke and Gemming, Sibylle and Erbe, Artur}, biburl = {https://puma.scadsai.uni-leipzig.de/bibtex/260336a459ec00a065869eb47b5d889a2/scadsfct}, doi = {10.1021/acs.jpclett.3c00370}, eprint = {https://doi.org/10.1021/acs.jpclett.3c00370}, interhash = {d257afcf5336f1f8f3e7e518daee06fe}, intrahash = {60336a459ec00a065869eb47b5d889a2}, journal = {The Journal of Physical Chemistry Letters}, keywords = {Anchoring Break Coupling Electronic Gold Group Junctions Thiophenyl}, note = {PMID: 37318265}, number = 24, pages = {5709-5717}, timestamp = {2025-01-08T11:47:39.000+0100}, title = {Stretch Evolution of Electronic Coupling of the Thiophenyl Anchoring Group with Gold in Mechanically Controllable Break Junctions}, url = {/brokenurl# https://doi.org/10.1021/acs.jpclett.3c00370 }, volume = 14, year = 2023 }