Ab initio-based modeling and of electronic and mechanical properties of hybrid interfaces (A04)

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Project A4 aims at a deep understanding of the atomic interfaces in inorganic-organic hybrid materials. For this purpose, model systems of organically functionalized metal-oxide nanoparticles are investigated at the electronic and atomic level using computational methods such as calculations based on density functional theory. For example, influences of different ligands or defects on the interface structure and mechanical properties of hybrid materials are determined. For a more comprehensive approach, the atomic results form the basis for multiscale-modelling approaches by using them as input parameters or for the validation of simulations on larger scales.