Ab Initio Study of Xe Adsorption on Graphene

The adsorption of Xe on graphene has been systematically investigated by ab initio MP2 calculations Using Dunning's correlation-consistent basis sets. The polycyclic aromatic hydrocarbon (i.e., coronene) is employed to model the graphene surface. The adsorption energies at three high-symmetry sites oil the surface are calculated at the MP2/cc-pVTZ/cc-pVDZ-PP level. Our results show that Xe preferentially occupies the hollow site oil the graphene surface. The equilibrium distance of Xe at the hollow site is calculated as 3.56 angstrom, which is ill excellent agreement with the available experimental value of 3.59 +/- 0.05 angstrom. The corresponding binding energy at the hollow site is calculated as -142.9 meV, whereas the binding energies at the bridge and on-top sites are calculated as -130.8 and -127.4 meV, respectively. The adsorption of polar molecules, XeF and XeBeO, on graphene is also investigated to analyze the site preference.