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Ab initio all-electron calculations for carbon and oxygen chemisorbed on nickel clusters indicate that the charge redistribution induced by the adsorbate causes repulsive stresses between the metal surface atoms. Using lattice-dynamics calculations we show that these stresses can account for the observed S₄-phonon anomaly with c (22) oxygen overlayers, and also explain the carbon-induced surface reconstruction, via a softening of the A₂ mode at X The reconstruction has also been reproduced directly by total-energy calculations with use of a suitable cluster.
Müller et al. (Mon,) studied this question.