Berlin 2012 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 24: Poster: Organic Semiconductors
CPP 24.22: Poster
Mittwoch, 28. März 2012, 11:00–13:00, Poster A
Optics and electronic excitations in organic copper complexes from first-principles theory — •Martin Rohrmüller and Wolf Gero Schmidt — Theoretische Physik, Universität Paderborn, 33098 Paderborn, Germany
Binuclear Cu complexes play an important role in the enzymatic oxidation and are of potential interest for industrial redox processes [1]. However, the physics and chemistry of the corresponding charge transfer mechanism are not yet fully understood. In order to contribute to a microscopic understanding of the charge and structural dynamics in such complexes we focus on the experimentally well characterised model systems µ-η2:η2-peroxodicopper(II) species (P) and the bis-µ-oxodicopper(III) species (O) [2].
We calculate the ground state as well as the optical response and electronic excitations of [Cu2(dbdmed)2(O2)]2+ using (Time Dependent) Density Functional Theory and Many Body Perturbation Theory [3]. Particular attention is paid to the influence of the physical and numerical approximations (basis set, exchange-correlation functionals, spin structure) as well as the impact of environment (ligands, solvents).
[1] Solomon et al., Chem. Rev. 1996, 96, 2563
[2] Mahadevan et al., J. Am. Chem. Soc. 2000, 122, 10249
[3] Onida et al., Rev. Mod. Phys. 2002, 74 , 601