Self-consistent charge extended Hückel calculations for systems consisting of 1–3 CO molecules chemisorbed on 8-atom and 10-atom clusters of Ru and Pd are reported. The binding energies and overlap populations between Pd and C are always smaller than those between Ru and C. It was found that the multiple types of bondings between 2–3 CO and a surface metal atom were less stable for Pd than for Ru.
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M. Kobayashi (1983) studied this question.
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