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Using a van der Waals density functional (vdW-DF) [Phys. Rev. Lett. 92,246401 (2004)], we perform ab initio calculations for the adsorption energy ofbenzene (Bz) on Cu(111) as a function of lateral position and height. We findthat the vdW-DF inclusion of nonlocal correlations (responsible for dispersiveinteractions) changes the relative stability of eight binding-position optionsand increases the binding energy by over an order of magnitude, achieving goodagreement with experiment. The admolecules can move almost freely along ahoneycomb web of "corridors" passing between fcc and hcp hollow sites viabridge sites. Our diffusion barriers (for dilute and two condensed adsorbatephases) are consistent with experimental observations. Further vdW-DFcalculations suggest that the more compact (hexagonal) Bz-overlayer phase, withlattice constant a = 6.74 \AA, is due to direct Bz-Bz vdW attraction, whichextends to ~8 \AA. We attribute the second, sparser hexagonal Bz phase, with a= 10.24 \AA, to indirect electronic interactions mediated by the metallicsurface state on Cu(111). To support this claim, we use a formalHarris-functional approach to evaluate nonperturbationally the asymptotic formof this indirect interaction. Thus, we can account well for benzeneself-organization on Cu(111).

Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111)