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Spin-unrestricted localized INDO method was used to calculate the electronic structure ofrare earth cluster Sc(Sc_6Cl_(12)Co).Based on the analysis of the composition of the molecularorbitals and bond orders,it was pointed out that the interstitial transition metal atom Co in theoctahedral Sc skeleton forms strong covalent bond with six Sc atoms and the bonding of Sc-Cl is mainly ionic in character.There are nine valence molecular orbitals in the cluster.
Spin-unrestricted localized INDO method was used to calculate the electronic structure of earth earth cluster Sc (Sc_6Cl_ (12) Co). Based on the analysis of the composition of the molecularorbitals and bond orders, it was pointed out that the interstitial transition metal atom Co in the octahedral Sc skeleton forms strong covalent bond with six Sc atoms and the bonding of Sc-Cl is mainly ionic in character. There are nine valence molecular orbitals in the cluster.