Mayaguez Gustavo Lopez is supported by a Minority Research Initiation Research Planning grant from the Theoretical and Computational Chemistry Program to study the behavior of clusters adsorbed on surfaces. Computer simulations will be used to study the structural and thermodynamic properties of various clusters adsorbed on model surfaces as a function of temperature and cluster size. Examination of free energies as a function of cluster size will be used to determine whether "magic number" clusters are to be expected. Characterization of phase transitions will be investigated by looking for heat capacity discontinuities as a function of temperature. Heterogeneous catalysis is a very important industrial process which involves reactions of chemicals adsorbed on a catalytic surface. A number of physical processes are involved such as sticking probabilities, surface diffusion and mobility, interaction of the adsorbates with the surface, etc. Computer simulations of clusters adsorbed on model surfaces provide molecular level insight into processes which may have important industrial catalytic significance.
