Regensburg 2010 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 46: Density functional theory and beyond for real materials I
O 46.8: Vortrag
Mittwoch, 24. März 2010, 12:15–12:30, H34
CO adsorption on transition metal surfaces applying the random phase approximation — •Laurids Schimka1, Judith Harl1, Alessandro Stroppa2, Andreas Grüneis1, Martijn Marsman1, Florian Mittendorfer1, and Georg Kresse1 — 1Faculty of Physics, University of Vienna, Austria — 2CNR-INFM-CASTI Regional Laboratory, University of L'Aquila, Italy
Most gradient corrected density functionals predict surfaces to be more stable than they are experimentally. This observation would suggest that adsorption energies on surfaces are too small, but the contrary is often found: chemisorption energies are usually overestimated within the generalized gradient approximation. By modifying the gradient correction either the adsorption or the surface energy can be improved, but never both at the same time [1]. We show that a computationally fairly efficient approach, the random phase approximation (RPA) [2] to the correlation energy, yields both: accurate surface and accurate adsorption energies for carbon monoxide (CO) on transition metal surfaces ((111)-Cu,Ru,Rh,Pd,Ag and Pt). In addition and contrary to most semi-local functionals, the RPA predicts in every single case the correct adsorption site of the CO molecule on the surface.
References
[1] Stroppa, A. & Kresse, G. New Journal of Physics 10, 063020 (2008).
[2] Nozieres, P. & Pines, D. Phys. Rev. 111, 442-454 (1958).