Structures and energies of water on graphite surface with functional groups: As seen using Gaussian 98

CHED 1031

Lauryn R. Wolfe, lwolfe@flsouthern.edu and Joshua Samuel, jsamuel@flsouthern.edu. Department of Chemistry, Florida Southern College, 111 Lake Hollingsworth Drive, Lakeland, FL 33801
This study provided insight into the mechanisms of heterogeneous nucleation in the atmosphere. The purpose of this study was to determine if the presence of a graphite surface and/or functional groups affect the geometries and adsorption energies of a single water molecule and water clusters. This analysis was carried out by performing a geometry optimization of water, in the presence of a functional group, and then in the presence of a functionalized graphite cluster using Gaussian 98.