title: Electron correlation contribution to the physisorption of CO on MgF2(110).
abstract: We have performed CCSD(T), MP2, and DF-LMP2 calculations of the interaction energy of CO on the MgF(2)(110) surface by applying the method of increments and an embedded cluster model. In addition, we performed periodic HF, B3LYP, and DF-LMP2 calculations and compare them to the cluster results. The incremental CCSD(T) calculations predict an interaction energy of E(int) = -0.37 eV with a C-down orientation of CO above a Mg(2+) ion at the surface with a basis set of VTZ quality. We find that electron correlation constitutes about 50% of the binding energy and a detailed evaluation of the increments shows that the largest contribution to the correlation energy originates from the CO interaction with the closest F ions on the second layer.
authors.affiliation: Freie Universität Berlin, Institut für Chemie und Biochemie, Takustr. 3, 14195 Berlin, Germany.
authors.forename: Lukas
authors.initials: L
authors.lastname: Hammerschmidt
authors.forename: Carsten
authors.initials: C
authors.lastname: Müller
authors.forename: Beate
authors.initials: B
authors.lastname: Paulus