Electron correlation contribution to the N2O/ceria(111) interaction
2009 (English)In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 362, no 3, 91-96 p.Article in journal (Refereed) Published
We have investigated the electron correlation contribution to the interaction energy of the N2O/ceria(111) system at the CCSD(T) level. N2O binds either with the N-end towards the surface with an interaction energy = -0.23 eV or with the O-end with = -0.27 eV. 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 mostof the electron correlation part originates from the interaction of N2O with the O ions in the topmost surface layer.
Place, publisher, year, edition, pages
2009. Vol. 362, no 3, 91-96 p.
Ab initio quantum-chemical methods and calculations, Physical adsorption, Cerium dioxide, Nitrous monoxide, Electron correlation calculations
Research subject Quantum Chemistry
IdentifiersURN: urn:nbn:se:uu:diva-101213DOI: 10.1016/j.chemphys.2009.06.007ISI: 000270123300002OAI: oai:DiVA.org:uu-101213DiVA: diva2:212080