Interactionn of sulfur-containing compounds with transition metal clusters and metal surfaces: Final report, March 1--December 31, 1987

1988 
Molecular orbital calculations on the nickel pentamer cluster were carried out using ab initio methods as well as density functional methods. The molecular orbital cluster approach using effective core potentials (ECP) was used for the ab initio calculations and the Xa statistical approach for the density functional method. The results are strongly dependent on the particular procedure used to obtain the electronic ground state of the cluster. The packing of the molecular orbitals begins to resemble some of the characteristics of the band structure of bulk metals. The spectra for nickel pentamer can be considered as being formed by a dense band of doubly occupied d-orbitals and small band containing those orbitals with s character and singly occupied d-orbitals. The electronic configuration on each nickel atom can be approximated as 3d/sup 9/, 4s/sup 1/ but participation of 4p orbitals in the chemical bonding increases with the size of the cluster. Interactions of small molecules (CO and NO) with transition metal clusters are being simulated and the nature of the chemical bonding between the substrate and the absorbate is being studied. A series of transition metal complexes incorporating 4-substituted dibenzothiophenes as monodentate and bidentate ligands have been prepared and the typesmore » of sulfur ligand binding compared.« less
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