Influence of conformation on conductance of biphenyl-dithiol single-molecule contacts

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2010
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Mishchenko, Artem
Vonlanthen, David
Meded, Velimir
Li, Chen
Pobelov, Ilya V.
Bagrets, Alexei
Viljas, Janne K.
Evers, Ferdinand
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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 cos2 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.

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ISO 690MISHCHENKO, Artem, David VONLANTHEN, Velimir MEDED, Marius BÜRKLE, Chen LI, Ilya V. POBELOV, Alexei BAGRETS, Janne K. VILJAS, Fabian PAULY, Ferdinand EVERS, Marcel MAYOR, Thomas WANDLOWSKI, 2010. Influence of conformation on conductance of biphenyl-dithiol single-molecule contacts. In: Nano Letters. 2010, 10(1), pp. 156-163. ISSN 1530-6984. eISSN 1530-6992. Available under: doi: 10.1021/nl903084b
BibTex
@article{Mishchenko2010-01Influ-21140,
  year={2010},
  doi={10.1021/nl903084b},
  title={Influence of conformation on conductance of biphenyl-dithiol single-molecule contacts},
  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 Bagrets, Alexei and Viljas, Janne K. and Pauly, Fabian and Evers, Ferdinand and Mayor, Marcel and Wandlowski, Thomas}
}
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