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O: Fachverband Oberflächenphysik

O 16: Nanoscale Heterogeneous Catalysis

O 16.5: Vortrag

Montag, 16. März 2020, 16:15–16:30, TRE Ma

Coupled Cluster Embedding of Metal Nanoparticles — •Wilke Dononelli — Department of Physics and Astronomy, Aarhus University, Denmark

In a recent study, we calculated CCSD(T) adsorption energies on metal nanoparticles (NPs) of varying sizes [1]. We were able to show that it is possible to calculate adsorption energies and activation barriers for different sizes of NPs at the CCSD(T) level of theory by using ONIOM as a QM/QM* embedding scheme and discussed the results with respects to full CCSD(T) and DLPNO-CCSD(T) energies for small 13 atom coinage metal NPs [2]. Another way of calculating energies at higher levels of theory is using either the method of increments (see e.g. ref [3]) or a simpler similar approach (without usage of localized molecular orbitals from an all electron calculation) the many body expansion (MBE). The advantage of using a MBE is that the estimated total energy can be calculated from a pre-calculated database or can be estimated e.g. with neural networks [4]. In our new approach we are trying to use a MBE in the framework of the before mentioned QM/QM* embedding scheme [1] in order to overcome some problems related to neglecting the overall electronic structure of a system when using the MBE.

References [1] W. Dononelli and T. Klüner; Faraday Discuss. 208, 105 (2018) [2] R. Arrigo et. al, Faraday Discuss. 208, 147 (2018) [3] E. Voloshina, Phys. Rev. B 85, 045444 (2012) [4] K. Yao, J. E. Herr and J. Parkhill, J.Chem.Phys. 146, 014106 (2017)