Reactivity of organic molecules on semiconductor surfaces revealed by density functional theory

The present report discusses the reactivity and properties of organic molecules on mainly semiconductor surfaces by means of density functional theory. For pyrazine on Ge(001), a benzylazide on Si(001) and a cyclooctyne derivate on Si(001) adsorption modes and possible reaction paths are presented. The charge transfer effect between the inorganic and organic interface is presented with the example of corroles on Ag(111). Approaches towards more realistic and efficient models are discussed in the third chapter, while the scaling of large simulations on the resources of the High-Performance Computing Center Stuttgart is addressed in a final chapter.