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Semilocal (SL) density functional approximations (DFAs) are widely appliedbut have limitations due to their inability to incorporate long-range van derWaals (vdW) interaction. Non-local functionals (vdW-DF, VV10, rVV10) orempirical methods (DFT+D, DFT+vdW, DFT+MBD) are used with SL-DFAs to accountfor such missing interaction. The physisorption of a molecule on the surface ofthe coinage metals (Cu, Ag, and Au) is a typical example of systems where vdWinteraction is significant. However, it is difficult to find a general methodthat reasonably describes both adsorption energy and geometry of even thesimple prototypes of cyclic and heterocyclic aromatic molecules like benzene(C6H6) and thiophene (C4H4S) respectively, with reasonable accuracy. In thiswork, we present an alternative scheme based on Zaremba-Kohn's theory, calledDFT+vdW-dZK. We show that, unlike other popular methods, DFT+vdW-dZK andparticularly SCAN+vdW-dZK gives an accurate description of the physisorption ofa rare-gas atom (Xe) and two small albeit diverse prototype organic moleculeson the (111) surfaces of the coinage metals.

Resolving the structure-energy dilemma at organic-inorganic interfaces: Adsorption of benzene, thiophene, and xenon over coinage metal surfaces