Kristin Krantzman is supported by a Research Planning Grant from the Special Projects Program in the Chemistry Division to perform theoretical studies of the Eley-Rideal mechanism for reactions between atomic hydrogen and adsorbates on silicon surfaces. The Eley-Rideal mechanism, which involves a direct reaction between an incoming gas atom and an equilibrated adsorbate, is quite distinct from the Langmuir-Hinshelwood mechanism, in which a reaction occurs between equilibrated adsorbates. Krantzman will attempt to elucidate the mechanism using a combination of classical trajectory simulations and density functional theory. The specific objectives of her research are: 1) to perform molecular dynamics simulations related to the Eley-Rideal mechanism; 2) to use density functional theory to calculate energies of configurations important to elucidation the mechanism; and 3) to use density functional theory to generate accurate potential energy surfaces for further simulations. Recently the goal of surface chemistry has advanced beyond traditional heterogeneous catalysis toward microengineering on the atomic scale. For example, in the microelectronics industry, integrated circuits are fabricated by the deposition of epitaxial silicon films and etching them with plasmas. In order to make our dream of building materials atom by atom a reality, a picture of the mechanisms underlying these gas-surface processes is essential. A fundamental atomic level understanding of the Eley-Rideal mechanism will help to achieve this goal for processes which require low substrate temperatures so that side reactions with the surface are minimized.
