Computational Study of Nickel Cation Clusters, Nin+ (n = 1-4), and Their Binding Energies to Acetone

Metal cluster systems are of extreme interest due to their potential use as catalysts. Computational studies of nickel cation clusters have been conducted to determine the fundamental binding properties and structures of these clusters. Density functional theory has been employed to optimize the Nin+ structures and evaluate the binding energy of the Nin+ structure bound to acetone. The functional/basis set combination of PBEPBE/aug-PVTZ was utilized in calculations and the binding energies of acetone to the cluster were determined to be 21802, 16851, 10437, and 13598 cm-1 for the nickel cation cluster n = 1 - 4 respectively. Trends in ligand binding correlate with Mulliken charge densities calculated within each cluster. This computational analysis provides motivation for planned experimental studies of the reactivity of nickel clusters toward a single bound ligand.