Electron correlation contribution to the N2O/ceria(1Â 1Â 1) interaction

We have investigated the electron correlation contribution to the interaction energy of the N2O/ceria(1 1 1) system at the CCSD(T) level. N2O binds either with the N-end towards the surface with an interaction energy Eint=-0.23eV or with the O-end with Eint=-0.27eV. In the former case almost the entire binding energy is due to electron correlation effects, in the latter these effects contribute with about 60%. Analyses of the interaction energy contributions show that most of the electron correlation part originates from the interaction of N2O with the O ions in the topmost surface layer.