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- Chakarova Käck, Svetla, 1977, et al.
(författare)
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Binding of polycyclic aromatic hydrocarbons and graphene dimers in density functional theory
- 2010
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Ingår i: New Journal of Physics. - : IOP Publishing. - 1367-2630. ; 12, s. Art. Nr. 013017-
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Tidskriftsartikel (refereegranskat)abstract
- An early van der Waals density functional (vdW-DF) described layered systems (such as graphite and graphene dimers) using a layer-averaged electron density in the evaluation of nonlocal correlations. This early vdW-DF version was also adapted to approximate the binding of polycyclic aromatic hydrocarbons (PAHs) (Chakarova S D and Schröder E 2005 J. Chem. Phys. 122 054102). In parallel to that PAH study, a new vdW-DF version (Dion M, Rydberg H, Schröder E, Langreth D C and Lundqvist B I 2004 Phys. Rev. Lett. 92 246401) was developed that provides accounts of nonlocal correlations for systems of general geometry. We apply here the latter vdW-DF version to aromatic dimers of benzene, naphthalene, anthracene and pyrene, stacked in sandwich (AA) structure, and the slipped-parallel (AB) naphthalene dimer. We further compare the results of the two methods as well as other theoretical results obtained by quantum-chemistry methods. We also compare calculations for two interacting graphene sheets in the AA and the AB structures and provide the corresponding graphene-from-graphite exfoliation energies. Finally, we present an overview of the scaling of the molecular–dimer interaction with the number of carbon atoms and with the number of carbon rings.
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