Organic Functionalization on Solid Surfaces
摘要
The present report discusses the reactivity and properties of several organic molecules on semiconductor surfaces by means of density functional theory. The adsorption modes and possible reaction paths for the adsorption of a prototype nonalternant aromatic compound azulene on Si(001) are presented. The concept of molecular building block has been addressed with the example of adsorption of cyclooctyne derivative on Si(001). The idea of area-selective atomic layer deposition is being exploited in the light of device miniaturization. New software is developed aiming for efficient automatic reaction network analysis in the field of film growth. And, finally, the scaling of large-scale simulations on the High-Performance Computing Center Stuttgart is addressed.