Computational studies on microhydrated metal oxide clusters in the gas phase (D02)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2014 to 2018
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 234149247

After having studied the structure of small aluminium and iron oxide hydrates in the first funding period, the focus of the upcoming period will shift to the investigation of (i) the structures of binary metal oxo hydrates of aluminium and iron, (ii) dynamic processes of the dissociation of the water molecules upon adsorption, (iii) the magnetic behaviour of the iron-oxo clusters in inorganic compounds and their hydration. Computational methods of all work packages will include DFT calculations for simulating IR spectra, a genetic algorithm for the global minimum structure search, and multi-reference methods for computing magnetic properties.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1109: Understanding of Oxide/Water Systems at the Molecular Scale: Structural Evolution, Interfaces and Dissolution
• Applicant Institution: Humboldt-Universität zu Berlin
• Project Heads: Dr. Florian Bischoff; Professor Dr. Joachim Sauer