title: Understanding the structure and formation of uranyl peroxide nanoclusters by quantum chemical calculations.
abstract: Quantum chemical calculations were performed to understand the formation of nanoscale cage clusters based on uranyl ions. We investigated the uranyl-peroxide-uranyl interaction and compared the geometries of clusters with and without such interactions. We show that a covalent interaction along the U-O(peroxo) bonds causes the U-O(2)-U dihedral angle to be bent, and it is this inherent bending of the configuration that encourages curvature and cage cluster formation. The U-O(2)-U dihedral angle of the peroxo bridge is tuned by the size or electronegativity of the counterion present.
authors.affiliation: Department of Chemistry, University of Minnesota, and Supercomputing Institute, 207 Pleasant St. SE, Minneapolis, Minnesota 55455, USA.
authors.forename: Bess
authors.initials: B
authors.lastname: Vlaisavljevich
authors.forename: Laura
authors.initials: L
authors.lastname: Gagliardi
authors.forename: Peter C
authors.initials: PC
authors.lastname: Burns