Regensburg 2016 – scientific programme
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O: Fachverband Oberflächenphysik
O 67: Theory: General
O 67.1: Poster
Wednesday, March 9, 2016, 18:15–20:30, Poster A
Excited-state lifetimes in binuclear copper centers calculated from first principles — •Martin Rohrmüller1, Maria Naumova1,2, Michael Rübhausen2, Gerald Henkel1, and Wolf Gero Schmidt1 — 1Universität Paderborn, 33098 Paderborn, Germany — 2Universität Hamburg, 20355 Hamburg, Germany
Proteins containing copper sulfur complexes play a key role for electron transfer in biological systems. In order to explore the interplay between the structural and electronic degrees of freedom in these systems, smaller biomimetic model complexes such as [Cu2((NGuaS-)2)2]2+ [1] are investigated.
In this presentation we explore the electronic structure and in particular the lifetime of electronic excitations in [Cu2((NGuaS-)2)2]2+. To that end the imaginary parts of the electron self-energies – related to the quasi-particle lifetime due to electron-electron interaction – are calculated within many-body perturbation theory based on the density functional theory electronic structure [2].
We analyze the metal to ligand charge transfer (MLCT) excitations of the model complex including structural relaxations and discuss in detail the numerical stability and convergence of the calculated electronic self-energy with respect to the simulation parameters.
[1] A. Neuba et al. Angew. Chem. Int. Ed., 51, 1714 (2012).
[2] A. Marini et al. Phys Rev. B 66, 161104R (2002).