Properties and Chemisorptive Reactivity of Transition Metal Clusters
Final technical rept. 15 Dec 88-14 Dec 91,
CALIFORNIA UNIV LOS ANGELES DEPT OF CHEMISTRY AND BIOCHEMISTRY
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During the tenure of this grant, we have examined the properties and chemisorptive reactivity of metal clusters by concentrating on issues related either to purely metallic bonding or to metal-ligand interactions. We have extended the concept of cluster to also examine metallic interactions in two- dimensional islands and thin films. We have used both quantum mechanical approaches and classical Monte Carlo Molecular Dynamics simulations. In addition, we have developed a new first principles dynamics scheme specifically designed with atomic clusters in mind. The projects we have completed include 1 the electronic structure and metal-metal bonding in low-lying states of Pt2 and Pt3 2 the electronic structure and metal-metal bonding in mixed earlylate transmission metal clusters 3 contrasting the interaction of NO versus CO with Pd and Pt atoms 4 quantifying the influence of ancillary ligands on the preferred spin state of metal atoms in organometallic complexes and clusters, as evidenced by spin-induced changes in bond energies.
- Physical Chemistry