Abstract
Self-consistent Hartree-Fock-Slater molecular cluster calculations for the chemisorption of carbon monoxide on a Rh(110) surface both at on-top and at on-fourfold “pocket” sites are presented. The calculations are performed using Rh 5CO clusters, with the carbon-oxygen distance equal to the free molecular value. The bond energy on the on-top site is found to be about two times larger than on the on-fourfold site and the optimized d Rh-C is equal to 1.80 and 1.85 Å for the on-top and the on-fourfold sites respectively. In the total DOS and difference curve for the on-top site, the 4g̃s, 1g̃p + 5g̃s, and CO 2π-induced peaks are located 10.2, 7.2, and 3.0 eV below E F, in good agreement with the UPS results. The CO 2π-induced peak is stronger for the on-fourfold site, and the CO 2π orbital will gain more electrons (0.83 compared with 0.55 for the on-top site) if in some way CO is chemisorbed on this site.
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