Abstract
The chemisorption of hydrogen on ferromagnetic transition metals is studied self-consistently with use of a spin-dependent Anderson-Hubbard Hamiltonian. Numerical calculations are performed for a hydrogen atom on Ni(100) in the 4-fold position. We investigate three clusters containing 4, 5 and 9 nickel atoms, in order to determine a size effect. Similar to the results for the on-top position geometry, the electron chemisorption energy does not depend on the substrate magnetization. Also, the charge transfer and the magnetic moment on the quasi-molecule (adatom + cluster) are similar for the hydrogen in the 4-fold and on-top positions. We determine that the global and the adsorbate quantities rapidly converge to quasi-bulk values upon changing a cluster size from 4 to 9 nickel atoms. Consequently, embedding a cluster using the Bethe lattice method entails a smaller size effect compared to ab initio methods.
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