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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 14: 2D Materials
CPP 14.6: Vortrag
Montag, 18. März 2024, 17:30–17:45, H 0111
Theoretical Studies of the Influence of Different XC-Functionals and Dispersion Corrections on Surface Assisted Reactions and Comparison with Theory of a Higher Level — •Kiyan Linus Haiko Pohl1,2, Jannis Jung1,2, and Doreen Mollenhauer1,2 — 11 Institute of Physical Chemistry, Justus-Liebig University Giessen, Germany — 2Center for Materials Research (LaMa), Justus-Liebig University Giessen, Germany
Experimental and theoretical studies of on-surface reactions, such as the surface assisted Ulmann-coupling, have become of increasing interest in the recent years, as they provide a promising path to e. g. 2D graphene like structures . Density functional theory (DFT) is mainly used for the theoretical studies, and a variety of different exchange-correlation (XC) functional and dispersion correction combinations are available for the calculations.
We investigated combinations of 22 XC functionals and 5 dispersion corrections for the Ullmann coupling reaction of bromobenzene on the (111) coinage metal surfaces of copper, silver, and gold. We studied the influence of these combinations on different steps of the reaction. First, the lattice parameters and the structure of the molecule were calculated and compared with experimental or benchmark values (at the CCSD(T) theoretical level). Second, the adsorption energies and the distances of the molecules and radicals from the surface were also studied and compared to each other [1].
[1] Pohl, K. L. H., Mollenhauer, D., Manuscript in preparation.
Keywords: On-surface; DFT; Dispersion