Details

Autor(en) / Beteiligte

• Dappe, Y J
• Bolcatto, P G
• Ortega, J
• Flores, F

Titel

Dynamical screening of the van der Waals interaction between graphene layers

Ist Teil von

• Journal of physics. Condensed matter, 2012-10, Vol.24 (42), p.424208-424208

Ort / Verlag

England: IOP Publishing

Erscheinungsjahr

2012

Quelle

MEDLINE

Beschreibungen/Notizen

• 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 sp3d5 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.