Dresden 2009 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 23: Transport: Nanoelectronics III - Molecular Electronics

TT 23.3: Vortrag

Mittwoch, 25. März 2009, 10:00–10:15, HSZ 105

Conductance of DNA molecular wires: bridging molecular dynamics and model Hamiltonians — •Benjamin Woiczikowski², Rafael Gutierrez¹, Rodrigo Caetano¹, Tomas Kubar², Marcus Elstner², and Gianaurelio Cuniberti¹ — ¹Institute for Materials Science and Max Bergmann Center of Biomaterials, Dresden University of Technology, D-01062 Dresden, Germany — ²Institute for Physical and Theoretical Chemistry, Braunschweig University of Technology, D-38106 Braunschweig, 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 bio-molecular 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).