Dresden 2011 – scientific programme

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O: Fachverband Oberflächenphysik

O 45: Oxides and insulators: Adsorption II

O 45.4: Talk

Wednesday, March 16, 2011, 12:00–12:15, WIL C307

Ab-initio calculations of the adsorption energy of physisorbed molecules on ionic surfaces — •Beate Paulus, Carsten Müller, and Lukas Hammerschmidt — Institut für Chemie und Biochemie, Freie Universität Berlin, Takustr. 3, 14195 Berlin

The standard density functional methods have their difficulties with describing dispersion forces, especially the long-range van der Waals interactions. Therefore there is a need of highly accurate results especially for physisorbed systems. The method of increments [1] provides a tool to calculate the correlation contribution to the adsorption energy at the coupled cluster level.It is based on the expansion of the correlation energy in terms of localized orbital groups,the Hartree-Fock treatment is performed for the extended systems.

Here we want to present the application of open-shell adsorbants like NO and gold atoms on ceria surfaces, and the adsorption of small molecules on magnesium fluorid surfaces.

[1] B. Paulus, Phys. Rep. 2006, 428, 1 (review); C. Müller, B. Herschend, K. Hermansson, B. Paulus, J. Chem. Phys. 2008, 128, 214701., C. Müller, K. Hermansson, B. Paulus, Chem. Phys. 2009, 362, 91., C. Müller, B. Paulus, K. Hermansson, Surf. Science 2009, 603, 2619.