Simulation of defect transport in stacked π-systems

Hans Lischka, Adelia Justina Aguiar Aquino, Mag Matthias Ruckenbauer, Felix Plasser, Of Natural Resources University Of Natural Resources

Research output: Contribution to journalConference article

Abstract

The dynamics of defect migration in molecular systems has attracted widespread interest. For example, the transport of electron holes has been studied in DNA because of its relation to oxidative damage, but also because DNA might provide interesting prototypes for nano-electronics. The defect structures induced by UV irradiation of DNA shown in the figure below play a crucial role in explaining the ultrafast pump-probe experiments. The goal of the present investigations is to provide a picture of various defects as complete as possible based on extended ab initio calculations. The main features covered in the present contribution are (i) calculation of the electronic absorption spectra of stacked nucleobases in a DNA environment and analysis in terms of local, excitonic and charge-transfer excitations, (ii) stabilization of the charge-transfer (excimer) states by geometric relaxation and (iii) charge migration including nonadiabatic surface-hopping dynamics in model stacked ethylene systems.

Original languageEnglish
JournalACS National Meeting Book of Abstracts
StatePublished - 2011
Event242nd ACS National Meeting and Exposition - Denver, CO, United States
Duration: Aug 28 2011Sep 1 2011

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    Lischka, H., Aquino, A. J. A., Ruckenbauer, M. M., Plasser, F., & University Of Natural Resources, O. N. R. (2011). Simulation of defect transport in stacked π-systems. ACS National Meeting Book of Abstracts.