CHEMISORPTION OFO2ANDCOON COPPER CLUSTERS

Henrik Grönbeck and Arne Rosén
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Henrik Grönbeck: Department of Physics, Göteborg University and Chalmers University of Technology, S-412 96 Göteborg, Sweden
Arne Rosén: Department of Physics, Göteborg University and Chalmers University of Technology, S-412 96 Göteborg, Sweden

Surface Review and Letters (SRL), 1996, vol. 03, issue 01, 687-693

Abstract: The initial chemisorption ofO2andCOon small copper clusters in the range from six to nine atoms has been investigated using a self-consistent jellium description of the clusters. The calculations were performed within the local-density approximation expanding the wave functions in a linear combination of atomic and spherical jellium orbitals. The results indicate a strong size dependence in the chemisorption energies.O2was found to be most strongly bound to theCu9cluster whileCOCu6was the most stable product in the case ofCOchemisorption. The observations are consistent with experiments and the underlying reasons were traced to differences in cluster-adsorbate hybridization and charge-transfer mechanisms.

Date: 1996
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DOI: 10.1142/S0218625X96001248

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