In this continuing study in the Theoretical and Computational Chemistry program of the Division of Chemistry the properties of bulk metals, metallic surfaces, and catalytic materials are being studied with the aid of the corrected effective medium (CEM) theory of metallic bonding. Computer programs for the implementation of the theory are being upgraded so that increasingly larger systems can be studied. Specific areas of investigation include studies of hopping vs replacement mechanisms of diffusion, of the thermodynamic stability of thin films and surface alloys, and of the kinetic processes in metallic film growth. %%% The surfaces of metals play a particularly important role in many physical and chemical processes including crystal growth and catalysis. Modern computational methods based on quantum mechanical models of the electronic structure of metals are being used in this project to obtain a better understanding of these processes.
