, Volume 267, Issue 3, pp 201-208

On the theory of chemisorption

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A solution of the Anderson model for chemisorption including correlation effects is presented. The solution becomes exact in three limiting cases (largeU, smallU i.e. Hartree-Fock and the so-called symmetric strong coupling limit) of the intra atomic Coulomb repulsionU and the hopping termV. Excellent agreement of our approximation with Schrieffer's exact numerical results for the binding energy of a small model system is found. Our results for the binding energy and the charge of the adsorbate show a significant improvement over the Hartree-Fock approximation. The single particle spectral density of the H-F approximation turns out to be even qualitatively wrong in the largeU strong coupling limit.

The authors wish to thank L. Cederbaum, W. Domcke, W. Götze, E. Martinez, D. Menzel, H.J. Schirlitzki and H. Schmidt for interesting discussions.