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Fragment analysis of single-molecule conduction.

P W Fowler1, B T Pickup, T Z Todorova

  • 1Department of Chemistry, The University of Sheffield, England S3 7HF, United Kingdom. p.w.fowler@sheffield.ac.uk

The Journal of Chemical Physics
|May 12, 2009
PubMed
Summary

Zero conductance in molecular conductors occurs when the opacity polynomial is zero. This study provides theorems for calculating these polynomials in complex molecular systems, simplifying transmission curve analysis.

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Area of Science:

  • Quantum Chemistry
  • Molecular Electronics
  • Condensed Matter Physics

Background:

  • The tight-binding model is crucial for understanding electron transport in molecular junctions.
  • Zero conductance in molecular conductors is linked to specific energy levels and molecular structure.
  • Analyzing transmission spectra of complex molecular devices remains challenging.

Purpose of the Study:

  • To establish a theoretical framework for predicting zero conductance in single-molecule conductors.
  • To develop methods for calculating the opacity polynomial of composite molecular devices.
  • To rationalize the features of transmission curves in pi-conjugated molecular systems.

Main Methods:

  • Utilizing the tight-binding source and sink potential model.

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  • Deriving theorems for opacity polynomials of composite systems from subunit polynomials.
  • Analyzing the relationship between polynomial zeros and conductance.

    • Main Results:

    • Vanishing of the opacity polynomial is a necessary condition for zero conductance.
    • Theorems allow calculation of composite device opacity polynomials from subunit properties.
    • The derived relations explain transmission curve zeros for side-chained and serially assembled molecules.

    Conclusions:

    • The opacity polynomial provides a powerful tool for understanding zero conductance phenomena.
    • The theoretical framework simplifies the analysis of electron transport in complex molecular architectures.
    • The findings are particularly applicable to polymeric molecules with repeating units.