Cluster-model study of CO adsorption on the Pt(111) surface

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Abstract
Mechanism of CO chemisorption on a metal surface is discussed on the basis of self-consistent local-density-functional calculations using norm-conserving pseudopotential in the linear-combination-of-atomic-orbitals method. The CO/Pt(111) system is studied by the cluster model for metal surfaces by introducing a model potential intended to pick up surface states by placing dangling bonds around the cluster surface. The CO-2π state is found to lie about 2–4 eV above the Fermi level with weak bonding surface Pt atoms. The donation–back-donation mechanism is found to be unlikely in CO/Pt(111).