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O: Fachverband Oberflächenphysik
O 26: Organic-inorganic hybrid systems and organic films III
O 26.5: Vortrag
Dienstag, 13. März 2018, 11:30–11:45, MA 042
A simple modification of Grimme’s D3 density functional dispersion correction scheme for more accurate adsorption energies of organic molecules on surfaces — •Steffen Seiler1, Stefan Renato Kachel2, Janika Hochstraßer2, J. Michael Gottfried2, and Bernd Meyer1 — 1Interdisciplinary Center for Molecular Materials and Computer-Chemistry-Center, Friedrich-Alexander-Universität Erlangen-Nürnberg, Germany — 2Fachbereich Chemie, Philipps-Universität Marburg, Germany
The semiempirical D3 dispersion corrections of Grimme [1] to density functional theory calculations are highly successful for predicting structural and energetical properties of molecular aggregates. However, when it comes to the adsorption of molecules on surfaces of solids, often a significant overbinding is observed. We will present a simple modification of the D3 scheme based on ideas of the older D2 version that significantly reduces the overbinding. The improvement will be demonstrated by comparing calculated binding energies of aromatic molecules and porphyrins on metal and oxide surfaces with recent data from state-of-the-art TPD experiments.
[1] S. Grimme, et al., J. Chem. Phys. 132 (2010) 154204.