Small clusters of transition metal atoms have been found to have unique and potentially useful catalytic properties. Using a gradient-corrected density functional method, we computed the structure of a four atom nickel cluster at its lowest energy state. The Ni4 cluster was allowed to interact with O2 and gained two oxygen atoms. The Ni4O2 cluster was then put into a variety of different configurations and optimized to determine the most stable structures for several different multiplicities. Vibrational frequencies were also calculated to ensure that the structure was stable. The stable structures are then modeled on a diamond support to model the final shape for use in catalysis.
Stewart, Dane, "The Structure and Activity of Nickel Oxide Clusters in Oxidation Catalysis" (2011). Symposium on Undergraduate Research and Creative Expression (SOURCE). 63.