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Influence of Conformation on Conductance of Biphenyl-Dithiol Single-Molecule Contacts

Influence of Conformation on Conductance of Biphenyl-Dithiol Single-Molecule Contacts

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MISHCHENKO, Artem, David VONLANTHEN, Velimir MEDED, Marius BÜRKLE, Chen LI, Ilya V. POBELOV, Fabian PAULY, Ferdinand EVERS, Marcel MAYOR, Thomas WANDLOWSKI, 2010. Influence of Conformation on Conductance of Biphenyl-Dithiol Single-Molecule Contacts. In: Nano Letters. 10(1), pp. 156-163. ISSN 1530-6984. eISSN 1530-6992. Available under: doi: 10.1021/nl903084b

@article{Mishchenko2010-01-13Influ-35903, title={Influence of Conformation on Conductance of Biphenyl-Dithiol Single-Molecule Contacts}, year={2010}, doi={10.1021/nl903084b}, number={1}, volume={10}, issn={1530-6984}, journal={Nano Letters}, pages={156--163}, author={Mishchenko, Artem and Vonlanthen, David and Meded, Velimir and Bürkle, Marius and Li, Chen and Pobelov, Ilya V. and Pauly, Fabian and Evers, Ferdinand and Mayor, Marcel and Wandlowski, Thomas} }

Mishchenko, Artem Mayor, Marcel Influence of Conformation on Conductance of Biphenyl-Dithiol Single-Molecule Contacts Li, Chen Vonlanthen, David Wandlowski, Thomas Meded, Velimir 2016-11-14T14:53:53Z eng Vonlanthen, David Evers, Ferdinand Bürkle, Marius Mishchenko, Artem Pauly, Fabian Mayor, Marcel Bürkle, Marius The conductance of a family of biphenyl-dithiol derivatives with conformationally fixed torsion angle was measured using the scanning tunneling microscopy (STM)-break-junction method. We found that it depends on the torsion angle φ between two phenyl rings; twisting the biphenyl system from flat (φ = 0°) to perpendicular (φ = 90°) decreased the conductance by a factor of 30. Detailed calculations of transport based on density functional theory and a two level model (TLM) support the experimentally obtained cos<sup>2</sup> φ correlation between the junction conductance G and the torsion angle φ. The TLM describes the pair of hybridizing highest occupied molecular orbital (HOMO) states on the phenyl rings and illustrates that the π−π coupling dominates the transport under “off-resonance” conditions where the HOMO levels are well separated from the Femi energy. Wandlowski, Thomas 2010-01-13 Evers, Ferdinand 2016-11-14T14:53:53Z Meded, Velimir Pauly, Fabian Li, Chen Pobelov, Ilya V. Pobelov, Ilya V.

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