International Research Experience for Undergraduates

Nicolas Finck

2002 Participant


Theory of Collision-Induced Electronic Transfer: Diatomic Molecules with Metal Surfaces

Transition metals are widely used as catalysts. The adsorption of NO on metal surfaces is of considerable scientific and technological interest. This relates to the heterogeneous catalytic conversion of monoxides from combustion. The adsorption of NO on well-defined single crystal metal surfaces are therefore very important and take us some way to beginning to understand real catalytic systems on a fundamental level.

The literature provides a few experimental results from the interaction of nitric oxide with the Ag {111} surface. The aim of my work is to make calculations of electronic structure with semi-empirical (ZINDO) and Density-Functional Theory (by use of the program Gaussian 98) methods. Cluster models are employed to describe the metal surface. The energy is plotted versus the distance of interaction between the diatomic molecule and the surface (Morse-like curves). This will be followed with studies of the molecular dynamic of collisions of vibrationally excited NO.