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TU Dresden » Faculty of Mechanical Science and Engineering » Institute for Materials Science » Chair of Materials Science and Nanotechnology

» presentations   » 2009.03.25

Conductance of DNA molecular wires: bridging molecular dynamics and model Hamiltonians (TT 23.3)

B. Woiczikowski, R. Gutierrez, R.df Caeatano, T. Kubar, M. Elstner, and G. Cuniberti

DPG-Frühjahrstagung der Sektion Kondensierte Materie (SKM)
DPG Spring Meeting of the Section Condensed Matter (SKM)

2009.03.25; (HSZ 105) Dresden, Germany

We present a hybrid method based on a combination of quantum/classical molecular dynamics (MD) simulations [1] and a model Hamiltonian approach to describe charge transport through biomolecular wires [2]. Our approach maps the molecular electronic structure (obtained from the MD simulations) onto a tight-binding model. The latter is then coupled to a bosonic bath which describes fluctuation effects from the solvent and from the conformational dynamics. We apply this approach to the case of pG-pC and pA-pT oligomers as typical cases. We show that conformational fluctuations are crucial in determining charge transport. Especially, our results indicate that pA-pT shows a much larger current than pG-pC, in contrast to transport calculations performed on static configurations.

[1] T. Kubar, P. B. Woiczikowski, G. Cuniberti, and M. Elstner, J. Phys. Chem. B 112, 7937 (2008).
[2] R. Gutierrez, R. Caetano, B. Woiczikowski, T. Kubar, M. Elstner, and G. Cuniberti, submitted (2008).

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