Application of van der Waals Density Functional to an Extended System: Adsorption of Benzene and Naphthalene on Graphite

TL;DR

This paper demonstrates that van der Waals density functional theory can accurately model adsorption and interlayer interactions in graphite-based systems, aligning well with experimental data.

Contribution

It applies the nonempirical vdW-DF functional to extended systems, showing its effectiveness in describing adsorption and interlayer binding in graphite.

Findings

vdW-DF accurately predicts benzene and naphthalene adsorption energies.

The method successfully models graphite sheet interactions.

Results align with experimental thermal desorption data.

Abstract

It is shown that it is now possible to include van der Waals interactions via a nonempirical implementation of density functional theory to describe the correlation energy in electronic structure calculations on infinite systems of no particular symmetry. The vdW-DF functional [Phys. Rev. Lett. 92, 246401 (2004)] is applied to the adsorption of benzene and naphthalene on an infinite sheet of graphite, as well as the binding between two graphite sheets. Comparison with recent thermal desorption data [Phys. Rev. B 69, 535406 (2004)] shows great promise for the vdW-DF method.