Specific interaction of polymers with surface defects: structure formation of polycarbonate on nickel

By combining quantum ab initio calculations and coarse grained polymer models we employ a multiscale approach to study site specific adsorption of polymers (polycarbonate) to a step on an otherwise perfectly flat nickel (111) surface. The presence of the defect leads to a well defined chain localization and ordering at the surface. This can be taken as a model situation for both surface site as well as chemical group (within the chain monomer) specific interaction of macromolecules with metal surfaces. The results shed some light on important possible mechanisms occurring at step defects and corners used to control mineralization processes and thus material properties.