Simple analytical potentials for the interaction between rare gases and graphene-based surfaces

Granada'12 Graphene Nanoscience: from dirac physics to applications, Granada, Spain 9-13 September (2012)The interaction between atoms and molecules with graphene type surfaces is a topic of great interest given the potential new applications of these materials. For example it is in principle possible to detect with high resolution the presence of a single atom adsorbed on these surfaces1; also its porous sheets synthesized with atomic precision2 have been proposed as a nano-scale membrane which could be used as an atmospheric nanofilter3. Thus in this kind of studies it is necessary not only a reliable and accurate description of the interaction potential but it is also very important to develop a convenient parametrization of the involved non-covalent interaction to support dynamical studies on the physisorption of atoms and molecules. We report reliable interaction potentials for the physisorption of rare gases (He, Ne, Ar, Kr) with graphene and graphite surfaces which have been expressed in a very simple functional form suitable for pursuing further dynamical studies.Peer Reviewe