Dresden 2009 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 10: Oxides and insulators II
O 10.6: Vortrag
Montag, 23. März 2009, 16:15–16:30, SCH A01
Wavefunction-based ab-initio results for the adsorption of N2O on CeO2 surfaces — Carsten Müller1, •Beate Paulus2, and Kersti Hermansson1 — 1Department of Materials Chemistry, The Angstrom Laboratory, Uppsala University, Lägerhyddsvägen 1, 75121 Uppsala, Sweden — 2Institut für Chemie und Biochemie, Freie Universität Berlin, Takustr. 3, 14195 Berlin
For the ab-initio
description of the adsorption process on surfaces it is necessary
to model all interactions on the same theoretical footing. The standard
density functional methods have their difficulties with describing
dispersion forces.
But especially for the physisorption, where no
covalent bonds are formed between the adsorbant and the surface
these interactions are essential. They can only well described with
wavefunction based correlation methods like coupled-cluster methods.
With the method of increments [1] it is possible to apply these
wavefunction based correlation methods to extended systems and absorption processes on surfaces [2]. Here we apply the method to the adsorption of N2O on the CeO2 111 surface in different adsorption stuctures. Due to the partitioning of the correlation
part of the adsorption energy according to localized orbital groups, it is possible to discuss the individual contributions to the binding.
Therefore, the method of increments
yields not only highly accurate results for the adsorption energy, but also
gain information about the chemical binding on surfaces.
[1] B. Paulus, Phys. Rep. 428, 1 (2006).
[2] C. Müller, B. Herschend, K. Hermansson and B.Paulus, J. Chem. Phys. 128, 214701 (2008).