Reference : Exploring the bonding of large hydrocarbons on noble metals: Diindoperylene on Cu(111...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/10993/25132
Exploring the bonding of large hydrocarbons on noble metals: Diindoperylene on Cu(111), Ag(111), and Au(111)
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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]
Tkatchenko, Alexandre mailto [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany]
Gerlach, A. [Institut fur Angewandte Physik, Universitat Tubingen, Auf der Morgenstelle 10, 72076 Tubingen, Germany]
Niederhausen, J. [Institut fur Physik, Humboldt-Universitat zu Berlin, Newtonstrasse 15, 12489 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]
Koch, N. [Institut fur Physik, Humboldt-Universitat zu Berlin, Newtonstrasse 15, 12489 Berlin, Germany]
Schreiber, F. [Institut fur Angewandte Physik, Universitat Tubingen, Auf der Morgenstelle 10, 72076 Tubingen, Germany]
2013
PHYSICAL REVIEW B
AMER PHYSICAL SOC
87
16
Yes (verified by ORBilu)
International
1098-0121
ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
[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).
http://hdl.handle.net/10993/25132
10.1103/PhysRevB.87.165443
Article

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