title: Quantitative Prediction of Molecular Adsorption: Structure and Binding of Benzene on Coinage Metals.
abstract: Interfaces between organic molecules and solid surfaces play a prominent role in heterogeneous catalysis, molecular sensors and switches, light-emitting diodes, and photovoltaics. The properties and the ensuing function of such hybrid interfaces often depend exponentially on molecular adsorption heights and binding strengths, calling for well-established benchmarks of these two quantities. Here we present systematic measurements that enable us to quantify the interaction of benzene with the Ag(111) coinage metal substrate with unprecedented accuracy (0.02 Å in the vertical adsorption height and 0.05 eV in the binding strength) by means of normal-incidence x-ray standing waves and temperature-programed desorption techniques. Based on these accurate experimental benchmarks for a prototypical molecule-solid interface, we demonstrate that recently developed first-principles calculations that explicitly account for the nonlocality of electronic exchange and correlation effects are able to determine the structure and stability of benzene on the Ag(111) surface within experimental error bars. Remarkably, such precise experiments and calculations demonstrate that despite different electronic properties of copper, silver, and gold, the binding strength of benzene is equal on the (111) surface of these three coinage metals. Our results suggest the existence of universal binding energy trends for aromatic molecules on surfaces.
authors.affiliation: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.|Nano Structural Materials Center, School of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094, Jiangsu, China.
authors.forename: Wei
authors.initials: W
authors.lastname: Liu
authors.affiliation: Physikalisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 253, 69120 Heidelberg, Germany.
authors.forename: Friedrich
authors.initials: F
authors.lastname: Maaß
authors.affiliation: Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich, 52425 Jülich, Germany.
authors.forename: Martin
authors.initials: M
authors.lastname: Willenbockel
authors.affiliation: Physikalisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 253, 69120 Heidelberg, Germany.
authors.forename: Christopher
authors.initials: C
authors.lastname: Bronner
authors.affiliation: Physikalisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 253, 69120 Heidelberg, Germany.
authors.forename: Michael
authors.initials: M
authors.lastname: Schulze
authors.affiliation: Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich, 52425 Jülich, Germany.
authors.forename: Serguei
authors.initials: S
authors.lastname: Soubatch
authors.affiliation: Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich, 52425 Jülich, Germany.|Jülich Aachen Research Alliance (JARA), Fundamentals of Future Information Technology, 52425 Jülich, Germany.
authors.forename: F Stefan
authors.initials: FS
authors.lastname: Tautz
authors.affiliation: Physikalisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 253, 69120 Heidelberg, Germany.
authors.forename: Petra
authors.initials: P
authors.lastname: Tegeder
authors.affiliation: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.
authors.forename: Alexandre
authors.initials: A
authors.lastname: Tkatchenko