Regensburg 2013 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 18: Organic/bio Molecules on Metal Surfaces II
O 18.8: Vortrag
Montag, 11. März 2013, 17:45–18:00, H38
Benchmark database of equilibrium geometries and adsorption energies of hybrid organic/metal systems — •Javier Camarillo Cisneros, Wei Liu, Victor G. Ruiz, Nicola Ferri, Matthias Scheffler, and Alexandre Tkatchenko — Fritz-Haber-Institut der Max Planck Gesellschaft
The adsorption of molecules at transition metal surfaces is important for fundamental and applied surface science studies. Extensive experimental work has been focused on organic/metal interfaces, however, a reliable database that provides accurate binding structures and energetics is still missing. By carefully contrasting a large number of experiments (e.g., normal incidence x-ray standing wave, microcalorimetry, and temperature-programmed desorption), here we create a database that includes more than 20 prototypical adsorption systems, ranging from noble-gas Xe to small/large organic molecules (benzene, naphthalene, C60, PTCDA, etc.) on different metal surfaces. We further study all these interfaces using the PBE+vdWsurf method (density functional theory with screened van der Waals (vdW) interactions [1]), and show that this method yields an agreement of 0.1 Å in equilibrium geometries and 0.1 eV in adsorption energies with state-of-the-art experiments. We assess the quantitative role of vdW interactions for both weakly and strongly adsorbed systems, and show that the constructed database can be used to benchmark the performance of vdW-inclusive first-principles approaches. [1] Ruiz et al., PRL (2012). [2] Liu et al., PRB (2012).