Adsorption on graphite in density functional theory with dispersion interactions
Borck, Oyvind; Schröder, Elsebeth; Chakarova-Käck, Svetla D; Kleis, Jesper; Cooper, Valentino R.; Hyldgaard , Per; Langreth, David C.; Lundqvist, Bengt I. Sweden
The recent van der Waals (vdW) density functional [Phys. Rev. Lett. 92,
246401 (2004)] builds on the successes of functionals of the generalized-gradient type for strong covalent bonds by replacing the small semilocal correlation term of such functionals by a small fully nonlocal term designed to describe the vdW interaction between weakly interacting parts of the system. We here apply the vdW functional to the adsorption of molecules (benzene, naphthalene, adenine, phenol) on graphite. A comparison with recent thermal-desorption data shows great promise for the vdW density-functional method.