Properties and Chemisorptive Reactivity of Transition Metal Clusters
Abstract
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 early/late 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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 14, 1991
- Accession Number
- ADA242665
Entities
People
- Emily A. Carter
Organizations
- University of California, Los Angeles