[en] We present a benchmark study for the adsorption of a large pi-conjugated organic molecule on different noble metal surfaces, which is based on x-ray standing wave (XSW) measurements and density functional theory calculations with van der Waals (vdW) interactions. The bonding distances of diindenoperylene on Cu(111), Ag(111), and Au(111) surfaces (2.51, 3.01, and 3.10 angstrom, respectively) determined with the normal-incidence XSW technique are compared with calculations. Excellent agreement with the experimental data, i.e., deviations less than 0.1 angstrom, is achieved using the Perdew-Burke-Ernzerhof (PBE) functional with vdW interactions that include the collective response of substrate electrons (the PBE + vdW(surf) method). It is noteworthy that the calculations show that the vdW contribution to the adsorption energy increases in the order Au(111) < Ag(111) < Cu(111).
Disciplines :
Physics
Author, co-author :
Buerker, C.; Institut fur Angewandte Physik, Universitat Tubingen, Auf der Morgenstelle 10, 72076 Tubingen, Germany
Ferri, N.; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
Hosokai, T.; Institut fur Angewandte Physik, Universitat Tubingen, Auf der Morgenstelle 10, 72076 Tubingen, Germany ; Department of Materials Science and Engineering, Iwate University, Ueda 4-3-5, Morioka 020-8551, Japan
Duhm, S.; Graduate School of Advanced Integration Science, Chiba University, Chiba 263-8522, Japan ; Institute of Functional Nano & Soft Materials (FUNSOM), Soochow University, 199 Ren-Ai Road, Suzhou 215123, People’s Republic of China
Zegenhagen, J.; European Synchrotron Radiation Facility, 6 Rue Jules Horowitz, Bo ˆ ıte Postale 220, 38043 Grenoble Cedex 9, France
