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Detailed physisorption data from experiment for the H_2 molecule on low-indexCu surfaces challenge theory. Recently, density-functional theory (DFT) hasbeen developed to account for nonlocal correlation effects, including van derWaals (dispersion) forces. We show that the functional vdW-DF2 gives apotential-energy curve, potential-well energy levels, and difference in lateralcorrugation promisingly close to the results obtained by resonant elasticbackscattering-diffraction experiments. The backscattering barrier is foundselective for choice of exchange-functional approximation. Further, the DFT-D3and TS-vdW corrections to traditional DFT formulations are also benchmarked,and deviations are analyzed.

journal of physics. condensed matter

Benchmarking van der Waals Density Functionals with Experimental Data:  Potential Energy Curves for H2 Molecules on Cu(111), (100), and (110)  Surfaces