title: Benchmarking van der Waals density functionals with experimental data: potential-energy curves for H2 molecules on Cu(111), (100) and (110) surfaces.
abstract: Detailed physisorption data from experiment for the H(2) molecule on low-index Cu surfaces challenge theory. Recently, density functional theory (DFT) has been developed to account for nonlocal correlation effects, including van der Waals (dispersion) forces. We show that the functional vdW-DF2 gives a potential-energy curve, potential-well energy levels and difference in lateral corrugation promisingly close to the results obtained by resonant elastic backscattering-diffraction experiments. The backscattering barrier is sensitive to the choice of exchange functional approximation. Further, the DFT-D3 and TS-vdW corrections to traditional DFT formulations are also benchmarked, and deviations are analyzed.
authors.affiliation: Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854-8019, USA.
authors.forename: Kyuho
authors.initials: K
authors.lastname: Lee
authors.forename: Kristian
authors.initials: K
authors.lastname: Berland
authors.forename: Mina
authors.initials: M
authors.lastname: Yoon
authors.forename: Stig
authors.initials: S
authors.lastname: Andersson
authors.forename: Elsebeth
authors.initials: E
authors.lastname: Schröder
authors.forename: Per
authors.initials: P
authors.lastname: Hyldgaard
authors.forename: Bengt I
authors.initials: BI
authors.lastname: Lundqvist
mesh_terms: D003300:Copper / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D011789:Quantum Theory; D013499:Surface Properties; D013816:Thermodynamics
chemical_list: D003300:Copper; D006859:Hydrogen