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Accurate global potentials for the interaction between rare gases and graphene-based surfaces. Diffraction and quasibound states

AutorBartolomei, Massimiliano ; Carmona-Novillo, Estela ; Hernández, Marta I. ; Campos-Martínez, José ; Pirani, Fernando
Fecha de publicación9-oct-2014
CitaciónHelium-mediated Synthesis, Soft-landing and Spectroscopy of Metal Nanoparticles on Surfaces (2014)
ResumenThe interaction between rare-gas atoms with graphene type surfaces is a topic of great interest given the many applications of these materials that can be foreseen. For example, some porous derivatives, have been proposed as a nano-scale membrane which could be used as an atmospheric nanofilter[1]. For most of these studies it is necessary not only a reliable and accurate description of the interaction potential but it is also fundamental to obtain a convenient parametrization to support dynamical studies on the physisorption of atoms or molecules. We report reliable global potentials for the physisorption of rare gases with graphene and graphite surfaces amenable for a variety of dynamics simulations[2]. An atom-bond pairwise additive form of the potential is used, where the interaction pairs are constituted by the Rg atom (Rg= He, Ne, Ar, Kr) and the C-C bonds of the graphene sheet(s). The parameters of the atom-bond pair potential, derived from the polarizability of the interacting partners, are fine-tuned exploiting calculations of the prototypical Rg-coronene system through high level electronic structure methods. The atom- graphene/graphite potential is further expanded in a Fourier series that only requires a small number of corrugation terms. Our results results are found to compare well with previous data[3] regarding well depths and equilibrium distances at different adsorption sites. Diffraction intensities are more sensitive and results based on Close-Coupled calculations[4] are shown for the system He-graphene.
DescripciónWorkshop “Helium-mediated Synthesis, Soft-landing and Spectroscopy of Metal Nanoparticles on Surfaces”, CSIC, Madrid, Spain, October 10-11, 2014
URIhttp://hdl.handle.net/10261/114344
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