title: Dynamical screening of the van der Waals interaction between graphene layers.
abstract: The interaction between graphene layers is analyzed combining local orbital DFT and second order perturbation theory. For this purpose we use the linear combination of atomic orbitals-orbital occupancy (LCAO-OO) formalism, that allows us to separate the interaction energy as the sum of a weak chemical interaction between graphene layers plus the van der Waals interaction (Dappe et al 2006 Phys. Rev. B 74 205434). In this work, the weak chemical interaction is calculated by means of corrected-LDA calculations using an atomic-like sp(3)d(5) basis set. The van der Waals interaction is calculated by means of second order perturbation theory using an atom-atom interaction approximation and the atomic-like-orbital occupancies. We also analyze the effect of dynamical screening in the van der Waals interaction using a simple model. We find that this dynamical screening reduces by 40% the van der Waals interaction. Taking this effect into account, we obtain a graphene-graphene interaction energy of 70 ± 5 meV/atom in reasonable agreement with the experimental evidence.
authors.affiliation: Service de Physique de l'Etat Condensé, CEA Saclay, DSM/IRAMIS/SPEC, URA CNRS 2464, F-91191 Gif-Sur-Yvette Cedex, France.
authors.forename: Y J
authors.initials: YJ
authors.lastname: Dappe
authors.forename: P G
authors.initials: PG
authors.lastname: Bolcatto
authors.forename: J
authors.initials: J
authors.lastname: Ortega
authors.forename: F
authors.initials: F
authors.lastname: Flores
mesh_terms: D006108:Graphite / Q000737:chemistry* / Q000378:metabolism; D008956:Models, Chemical; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D006108:Graphite