Quantum approaches to the interaction of rare gases with carbon layered materials

Abstract

The interaction of atoms and molecules with carbonaceous layered materials is a topic of interest both from a fundamental and a more applied points of view. Among the many possible applications, we have recently focused on the use of this compounds as filters at the molecular level1. To this end we have recently developed2 reliable global interaction potential energy surfaces (PES) that can properly describe the short as well as the long range region.The potentials are based on atom-bond (or tom-atom) additive pairwise sums where the parameters are derived from the polarizabatility of the interacting partners which are after that, fine-tuned exploiting ab-initio calculations at high level of theory of prototypical Rg-Coronene (or anulene) systems. The performance as molecular filters is studied with these PES and wave packet propagation3. We have found that quantum effects are important4 and that zero point energy of the motion along the surface is very important in the molecular sieving when using these porous 2D materials.