Regensburg 2010 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 59: Poster Session II (Nanostructures at surfaces: Dots, particles, clusters; Nanostructures at surfaces: arrays; Nanostructures at surfaces: Wires, tubes; Nanostructures at surfaces: Other; Plasmonics and nanooptics; Metal substrates: Epitaxy and growth; Metal substrates: Solid-liquid interfaces; Metal substrates: Adsoprtion of organic / bio molecules; Metal substrates: Adsoprtion of inorganic molecules; Metal substrates: Adsoprtion of O and/or H; Metal substrates: Clean surfaces; Density functional theory and beyond for real materials)
O 59.113: Poster
Mittwoch, 24. März 2010, 17:45–20:30, Poster B1
Optical switching of sodium nitroprussides — •Mirco Pötter, Mirco Imlau, and Michael Rohlfing — Fachbereich Physik, Universität Osnabrück, Barbarastraße 7, 49069 Osnabrück
The optical switching of the NO ligand groups in sodium nitroprussides (e.g. Na2[Fe(CN)5NO]·2H2O) constitutes a prototypical photoactivation process in solid-state optics. The key issue is the existence of several (local) minima in the electronic ground-state total-energy landscape, separated by barriers that do not occur in the photoexcited states, thus allowing switching via the excited state. Here we present theoretical investigations aiming at a detailed understanding of the total-energy landscapes and the transitions between them. Based on density-functional (DFT) calculations, the excitations are described by constraint-DFT, as well as by a simplified version of many-body perturbation theory. Our results show that in the excited state the energy landscape is rather flat, thus facilitating the configurational changes leading to the switching of the NO groups.