Bond activation and molecular dynamics on metal nanoparticles derived from X-ray spectroscopy (A03)

• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces ; Physical Chemistry of Molecules, Liquids and Interfaces, Biophysical Chemistry
• Term: since 2024
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 510943930

This project aims at establishing microscopic governing principles of optically excited selective and efficient reaction pathways of functionalized thiophenols on metal nanoparticles. A stringent, atomic-level description of the elemental reaction steps on their relevant timescales will be developed, from femtoseconds for electronic excitation and relaxation to pico- and nanoseconds for vibrational energy relaxation and intersystem crossings. Soft X-ray spectroscopy yields atomic level sensitivity on orbital occupation, chemical and spin state on all relevant timescales, which is supported by theory using a combination of quantum chemistry and non-adiabatic molecular dynamics.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1636: Elementary Processes of Light-Driven Reactions at Nanoscale Metals
• Applicant Institution: Universität Potsdam
• Project Heads: Professor Dr. Alexander Föhlisch; Professor Dr. Markus Gühr; Professor Dr. Peter Saalfrank