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A Spin-Dependent Model for Multi-Heme Bacterial Nanowires.

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  • 1Department of Electrical and Computer Engineering, University of Washington, Seattle, Washington 98195, United States.

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Spin-dependent density functional theory reveals that electron transport in Geobacter sulfurreducens nanowires depends on heme oxidation state. This finding is crucial for developing novel spin-filtering nanodevices.

Keywords:
bioelectronicsdensity functional theorynanodevicesquantum transportspin polarization

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Area of Science:

  • * Biophysics and Nanotechnology
  • * Computational Chemistry and Materials Science

Background:

  • * Geobacter sulfurreducens bacteria possess conductive heme-based nanowires.
  • * Understanding electron transport mechanisms in these nanowires is key for bioelectronic applications.

Purpose of the Study:

  • * To investigate the electrical properties of Geobacter sulfurreducens nanowires using spin-dependent density functional theory (DFT).
  • * To explore the influence of heme oxidation states and transport pathways on charge transport.
  • * To assess the potential for spin-filtering effects in these biological nanowires.

Main Methods:

  • * Employed spin-dependent density functional theory (DFT) with a restricted open-shell model.
  • * Simulated charge transport at various length scales, including hopping and tunneling between heme sites.
  • * Utilized non-equilibrium Green's function (NEGF) to analyze decoherent charge transport.

Main Results:

  • * Tunneling rates are highly sensitive to the oxidation state of iron (Fe) in heme groups and the modeled transport pathway.
  • * Spin dependence significantly impacts electron hopping, oxidation state effects, and decoherence in cytochrome transport.
  • * Oxidized heme sites reduce decoherent charge transport at lower Fermi energies.
  • * Partial or full oxidation creates conditions favorable for spin-dependent transport.

Conclusions:

  • * Spin-dependent DFT provides critical insights into electron transport in bacterial nanowires.
  • * The oxidation state of heme groups is a key factor modulating charge transport properties.
  • * Bacterial nanowires exhibit potential for applications in spin-filtering nanodevices.