Berlin 2008 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 22: Transport: Poster Session
TT 22.42: Poster
Mittwoch, 27. Februar 2008, 14:00–18:00, Poster B
Dynamical effects in the conductance properties of short DNA molecular wires: a combined study using molecular dynamics and model Hamiltonians — Benjamin Woiczikowski1, •Rodrigo Caetano2, Rafael Gutierrez2, Tomas Kubar1, Marcus Elstner1, and Gianaurelio Cuniberti2 — 1Institute for Physical and Theoretical Chemistry, Braunschweig University of Technology, D-38106 Braunschweig, Germany — 2Institute for Materials Science, Dresden University of Technology and Max Bergmann Centre of Biomaterials, D-01062 Dresden, Germany
The potential applications of DNA oligomers in molecular electronics makes of crucial importance to understand the microscopic mechanisms of charge migration. Experimental studies provide very striking results, which range from insulating to superconducting behavior. Theoretically, it is very important to take into account dynamical effects, since DNA is known to be a flexible molecule. In this work, we study charge transport through short Poly(G)-Poly(C) molecules within a minimal tight binding Hamiltonian model. The model parameters are extracted from snapshots along molecular dynamic trajectories and thus effectively include internal and external (sovent-mediated) dynamical effects. We perform a statistical analysis of the time-dependent onsite energies and electronic hopping integrals and show that they can be fitted to Gaussian functions. We use Green's function techniques in order to calculate the linear conductance and the current-voltage characteristics and demonstrate how the average quantities do depend on the charge tunneling time.