THE M6S8L6 CLUSTERS - AN EXAMPLE IN CLUSTER AND CONDENSED-PHASE CHEMISTRY
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1993
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Abstract
Dirac molecular orbital calculations (DSW-Xalpha) on the octahedral molecular cluster models M6S8L6 (M=Mo, W; and L=two-electron ligand sigma donor) have been carried out. The calculated cluster valence density of states, valence bandwidth and calculated formal charge on each Mo atom, and calculated outer core spin-orbit parameters of the metal and S-facial atoms are in good accord with resolved XPS and UPS data of the molecular clusters Mo6S8 (PEt3) 6, W6S8 (PEt3)6, and of the solid AMo6S8 (A = Pb, Sn) superconducting ternary phases.