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Charge-Carrier Transport Through Guanine Crystals and Stacks

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High Performance Computing in Science and Engineering, Garching/Munich 2009

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Abstract

We study small-polaron motion through guanine-based materials. The temperature dependence and anisotropy of charge carrier (hole) transport in crystalline guanine is investigated by employing the Kubo formalism and calculating the hole mobilities with ab initio DFT material parameters. We discuss our findings in relation to transport pathways in DNA-based structures like guanine quadruplexes and ribbons which are considered to play a major role in DNA-based nanoelectronics. The mobility results are interpreted by help of a novel visualization method for transport channels which we derive from overlapping wavefunctions. An analysis of coherent and incoherent contributions to the mobility shows that even in materials with high purity and long-range order like crystals only incoherent phonon-assisted hopping occurs at room temperature.

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Author information

Authors and Affiliations

  1. Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena and European Theoretical Spectroscopy Facility (ETSF), Max-Wien-Platz 1, 07743, Jena, Germany

    Frank Ortmann, Lars Matthes, Björn Oetzel, Friedhelm Bechstedt & Karsten Hannewald

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  1. Frank Ortmann
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  2. Lars Matthes
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  3. Björn Oetzel
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  4. Friedhelm Bechstedt
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  5. Karsten Hannewald
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Editor information

Editors and Affiliations

  1. Inst. Aerodynamik und Gasdynamik, Universität Stuttgart, Pfaffenwaldring 21, Stuttgart, 70550, Germany

    Siegfried Wagner

  2. Astrophysikalisches Institut Potsdam, An der Sternwarte 16, Potsdam, 14482, Germany

    Matthias Steinmetz

  3. Leibniz-Rechenzentrum, Boltzmannstr. 1, Garching b. München, 85748, Germany

    Arndt Bode

  4. Leibniz-Rechenzentrum, Boltzmannstr. 1, Garching b. München, 85748, Germany

    Markus Michael Müller

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Ortmann, F., Matthes, L., Oetzel, B., Bechstedt, F., Hannewald, K. (2010). Charge-Carrier Transport Through Guanine Crystals and Stacks. In: Wagner, S., Steinmetz, M., Bode, A., Müller, M. (eds) High Performance Computing in Science and Engineering, Garching/Munich 2009. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-13872-0_44

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