Binding of polycyclic aromatic hydrocarbons and graphene dimers in density functional theory
Journal article, 2010

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.

Author

Svetla Chakarova Käck

Chalmers, Applied Physics, Condensed Matter Theory

Aleksandra Vojvodic

Chalmers, Applied Physics, Materials and Surface Theory

Jesper Kleis

Chalmers, Applied Physics, Materials and Surface Theory

Per Hyldgaard

Chalmers, Applied Physics, Electronics Material and Systems Laboratory

Elsebeth Schröder

Chalmers, Microtechnology and Nanoscience (MC2), Quantum Device Physics

New Journal of Physics

1367-2630 (ISSN)

Vol. 12 Art. Nr. 013017- 013017

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

Life Science Engineering (2010-2018)

Materials Science

Subject Categories

Condensed Matter Physics

DOI

10.1088/1367-2630/12/1/013017

More information

Created

10/8/2017