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O: Fachverband Oberflächenphysik

O 14: Oxide Surfaces: Adsorption and Reactivity

O 14.1: Vortrag

Montag, 16. März 2015, 15:00–15:15, MA 042

Adsorption energies of small molecules on metal oxide surfaces using the method of local increments — •Wilke Dononelli and Thorsten Klüner — Carl von Ossietzky Universität Oldenburg,Ammerländer Heerstraße 114-118, 26129 Oldenburg

Obtaining highly accurate potential energy surfaces is still very demanding and one of the limiting factors in theoretical surface science. Nowadays density functional theory (DFT) with periodic boundary conditions is the most frequently used approach in theoretical surface science. However, the exact form of the exchange correlation functional is unknown and no systematic strategy of improving the results obtained in DFT calculations has been investigated. So far, only conventional quantum chemistry provides a well-defined hierarchy of methods for the systematic treatment of electron correlation effects.

The disadvantage of using high accurate post-Hartree-Fock methods like Moller-Plesset perturbation theory or the coupled-cluster method is the high computational cost of these methods. For example the CCSD method scales very bad with the size of the system. In order to decrease the size of the system, the method of increments was introduced by Stoll to calculate the correlation energy on an accurate level of theory.

In this study, the method of local increments is used in connection with an embedded cluster approach and wave function based quantum chemical ab initio methods [1] to describe the adsorption of small single molecules on the rutile(110) and MgO(001) surfaces.

[1] B. Paulus, Phys. Rep. 428, 1 (2006).