4.5 Article

Dynamical screening of the van der Waals interaction between graphene layers

Journal

JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 24, Issue 42, Pages -

Publisher

IOP Publishing Ltd
DOI: 10.1088/0953-8984/24/42/424208

Keywords

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Funding

  1. Consejo Nacional de Investigaciones Cientificas y Tecnicas (CONICET)
  2. Universidad Nacional del Litoral [CAI+D PI-68-344]
  3. Spanish MICIIN [FIS2010-16046]
  4. Comunidad Autonoma de Madrid [S2009/MAT-1467]

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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.

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