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We compare the density functional theory (DFT) results on the adsorption ofsmall aromatic molecules (benzene, pyridine and thiophene) on gold surfacesobtained by using three types of van der Waals exchange-correlation functionalsand localized basis set calculations. We show that the value of the moleculesurface binding energy depends on the interplay between the BSSE effect and thetendency of the exchange-correlation functionals to overestimate both themolecule-surface as well as the gold-gold distances within the relaxed systems.Consequently, we find that by using different types of LCAO basis sets orgeometric models for the adsorption of the molecules on the surface, thebinding energy can vary up to 100 %. A critical analysis of the physicalparameters resulting from the calculations is presented for eachexchange-correlation functional.

Adsorption of small aromatic molecules on gold: a DFT localized basis set study including van der Waals effects