Abstract

In this lecture I will illustrate some examples of complex and reactive interfaces that remain poorly defined at the atomic scale, which are simulated using two standard approaches in quantum chemistry, i.e. static DFT in vacuum and DFT -MD in water to explicitly treat the solvent. In nanoscience and UHV , atomic force microscopes are increasingly using molecular tips, such as the CO molecule. I’ll describe a recent example studied in collaboration with J. Kröger’s team at Ilmenau (Germany), where the CO tip becomes an active probe that interacts differentially with phthalocyanines before and after metallization and/or dehydrogenation. Another example of complex interfaces is the case of 2D materials such as graphene and also its ‘commercial’ counterpart – graphene oxide (GO) – immersed in an aqueous solvent for applications in water filtration and remediation. In both cases, realistic modeling of these interfaces has revealed unexpected chemical reactivities, enabling us to recover certain properties measured in nanofluidics.