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We present a benchmark study for the adsorption of a large pi-conjugatedorganic molecule on different noble metal surfaces, which is based on X-raystanding wave (XSW) measurements and density functional theory calculationswith van der Waals (vdW) interactions. The bonding distances ofdiindenoperylene on Cu(111), Ag(111), and Au(111) surfaces (2.51 A, 3.01 A, and3.10 A, respectively) determined with the normal incidence XSW technique arecompared with calculations. Excellent agreement with the experimental data,i.e. deviations less than 0.1 A, is achieved using the Perdew-Burke-Ernzerhoffunctional with vdW interactions that include the collective response ofsubstrate electrons (PBE+vdW^{surf} method). Noteworthy, the calculations showthat the vdW contribution to the adsorption energy increases in the orderAu(111) < Ag(111) < Cu(111).

Exploring the Bonding of Large Hydrocarbons on Noble Metals: Diindoperylene on Cu(111), Ag(111), and Au(111)