Binding of polycyclic aromatic hydrocarbons and graphene dimers in density functional theory
Artikel i vetenskaplig tidskrift, 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.

Författare

Svetla Chakarova Käck

Chalmers, Teknisk fysik, Kondenserade materiens teori

Aleksandra Vojvodic

Chalmers, Teknisk fysik, Material- och ytteori

Jesper Kleis

Chalmers, Teknisk fysik, Material- och ytteori

Per Hyldgaard

Chalmers, Teknisk fysik, Elektronikmaterial och system

Elsebeth Schröder

Chalmers, Mikroteknologi och nanovetenskap (MC2), Kvantkomponentfysik

New Journal of Physics

1367-2630 (ISSN)

Vol. 12 Art. Nr. 013017- 013017

Styrkeområden

Nanovetenskap och nanoteknik

Livsvetenskaper och teknik

Materialvetenskap

Ämneskategorier

Den kondenserade materiens fysik

DOI

10.1088/1367-2630/12/1/013017