Abstract
Energy levels and charge distributions for MS 6 ̋ − clusters M = TiNi and ZrPd) have been calculated using the SCF-SW-Xα method. Calculated binding energies for the clusters are compared with corresponding features in the XPS spectra of the metal sulfides. Trends in the energy levels and charge distributions indicate that the bonding in the second row transition metal sulfides is more covalent than in the first row sulfides. This results largely from the increased metal-sulfur d-pπ interactions which occur for the second row transition metals. Trends in the bonding in the metal sulfides are discussed in light of the activity of these materials as hydrodesulfurization catalysts.
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