Control of electronic properties of metal-containing molecules through their noncovalent interactions with solvents, ligands and 2D nanosystems


Principal Investigator: Prof. Pavel Hobza (IOCB Prague)
Co-Investigator: Prof. Radek Zbořil
Implementation period: 01/2019 – 12/2023
Funding: 2 million EUR

The project aims to develop new materials to control structural and electronic properties of metal-containing molecules via i) noncovalent physisorption onto 2D nanostructures, e.g. graphene (gr) or heteroatom (N,B, or S)-doped gr, ii) via dissolving them in various solvents, and finally, iii) via their coordination with various ligands. Each step or their combination will allow for a rational design of molecular systems with tailored properties for new applications. The use of 2D-surfaces, solvents and various ligands as “noncovalent tuners” of electronic, magnetic, and optical properties of small molecules is an unexplored alternative to existing strategies to manipulate physicochemical characteristics of molecules by strong external stimuli, e.g. covalent bonding, temperature, pressure, or UV radiation. A combined computational and experimental approach will be used to explore nature of the spin crossover processes upon interaction with 2D nanosystems, solvents and various ligands.