Theoretical and experimental study of molecular magnetics photoswitching: preparation for femtosecond X-ray experiments at XFEL

РФФИ. XFEL. 2018-2021
From 06.08.2018 10:28:00 till 30.07.2021 10:29:00
Grant holder: Alexander Soldatov
Responsible: Alexander Guda
Members: Aram Bugaev, Mikhail Soldatov, Sergey Guda

In the course of the project, a theoretical and experimental study of the dynamics of the photoconversion of new classes of molecular magnets will be carried out and a technique for diagnosing the dynamics of the parameters of 3D local atomic, electronic, and magnetic structures of photoactive materials will be developed to prepare for subsequent femtosecond X-ray experiments on XFEL. A complex methodology for the theoretical prediction of the properties of iron, cobalt and tin complexes with redox active ligands, the synthesis of the desired compounds, and subsequent time-resolved diagnostics of the photo-switching process will be realized by simultaneous action of laser pulses and synchrotron radiation on the substance. The relevance and significance level of this project is determined by the fact that the use of picosecond X-ray pulses from synchrotron radiation sources and femtosecond pulses from free-electron lasers (XFEL) in the project will allow us to trace the evolution of the parameters of the local atomic, electronic, and magnetic structures around the metal center of new molecular magnets on the time scales of charge transfer processes and the subsequent relaxation of the geometry of the molecule, which will allow us to propose new approaches constructing compounds with advanced characteristics for molecular electronics. Scientific novelty of the research in this project is defined as a novelty of developed advanced materials - photoswitchable molecular magnets based on iron cobalt and tin complexes with a redox-active ligands. Another fundamentally new feature of developed technique for nanocharacterization of 3D local atomic and electronic structure dynamics in advanced materials is the use of artificial intelligence technologies (machine leaning), which will provide an information on the dynamics of structural parameters of photoswitchable materials in «on-line» mode during the XFEL experiments.