CRC 1109/1: Computational Studies on Microhydrated Metal Oxide Clusters in the Gas Phase (SP D02)

In close collaboration with experiment hydrated gas phase metal oxide clusters will be examined. Initially, we will focus on Al and Fe oxide materials, including mixed oxides, as well as Si oxides. The main goal is to understand whether and which changes occur with increasing number of attached water molecules, in particular which hydration degree leads to structural changes such as i) dissociative adsorption (hydroxylation); ii) hydrolysis of M-O-M bonds (M = metal atom); iii) increase in the coordination number of metal ions. A genetic algorithm will be used for finding global minimum structures, which will be verified by comparison of predicted IR spectra with observed ones. Density functional theory (DFT) will be used, but in cases with nearly degenerate states (Fe oxide clusters) wave function based multi-reference methods will be used on the smallest systems to test DFT and to select appropriate functionals.