SKM 2023 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 76: Plasmonics and Nanooptics III: Light-Matter Interaction and Spectroscopy II

O 76.3: Vortrag

Donnerstag, 30. März 2023, 11:00–11:15, WIL A317

Modeling of molecular systems probed by near-field spectroscopy — •Sofia Canola, Jiří Doležal, Rodrigo Ferreira, and Martin Švec — Institute of Physics, Czech Academy of Sciences, Praha, Czech Republic

Spectroscopy coupled to scanning-probe microscopy is a powerful tool to analyze molecular properties at a single molecule level with submolecular resolution. In this technique, some intrinsic limitations and selection rules of conventional spectroscopy are overcome. This aspect, together with the high resolution of the signal and the precise control over the sample, allow to obtain information otherwise not accessible, such as for example the structural arrangement of the molecule, the electronic structure of its ground or excited molecular electronic state, its charging state or its response to stimuli. To fully unpack and rationalize the information, a theoretical interpretative framework must accompany the experimental findings. A crucial aspect is the ability to describe the molecular spectroscopic response in the near-field while including all the relevant aspects of the setup. High-level quantum-chemical calculations are needed, capable of reliably modeling the molecular system in its complexity and providing the appropriate response function. In this contribution, we present the results from the application of this technique to small conjugated molecules, with particular focus on the modeling aspects and the interesting molecular properties that become accessible when experiments and theory complement.