Dresden 2020 – wissenschaftliches Programm
Die DPG-Frühjahrstagung in Dresden musste abgesagt werden! Lesen Sie mehr ...
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 15: Organic Molecules on Inorganic Substrates II: Mainly Porphyrins
O 15.3: Vortrag
Montag, 16. März 2020, 15:45–16:00, REC C 213
Electronic Fingerprint of a Tetraphenylporphyrin on MgO — •Silviya Ninova1 and Michel Bockstedte1,2,3 — 1Paris-Lodron-Universität Salzburg, Austria — 2Friedrich-Alexander-Universität Erlangen-Nürnberg — 3Johannes-Kepler Universität Linz, Austria
Porphyrin-substrate hybrid systems are the building blocks in a series of materials, such as the organic light-emitting diodes, chemical sensors, dye-sensitized solar cells and solar-energy conversions. Understanding and correctly describing the way molecules interact with the substrate upon adsorption hold the key to the prediction and improvement of the present-day devices.
Recently, distinct features were observed in the photoemission spectra of Co(II)-tetraphenylporphyrin on MgO/Ag(100) related to the molecular monolayer and film[1]. Here we investigate the structural and electronic changes the molecule undergoes upon deposition on the substrate in the framework of hybrid density-functional theory and beyond it. Our simulations of adsorption at different terrace and low-coordinated surface sites give an insight into the underlying distinct interactions and electronic features.
[1] Franke et al., Physical Chemistry Chemical Physics, 2017, 19, 11549-11553