Abstract
Following previous work on Pt(111)/hydrogen system, SCF MO pseudopotential calculations have been done for the case of atomic oxygen chemisorption on Pd(111), using clusters of up to four metal atoms. No site preference is found for oxygen chemisorption, and the chemisorption bond appears to involve only nearest-neighbor metal atoms. The use of a double-zeta 4d function for the metal results in significant changes in the bonding pattern with respect to single-zeta.
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