Understanding the structure and formation of uranyl peroxide nanoclusters by quantum chemical calculations

Bess Vlaisavljevich, Laura Gagliardi, Peter C. Burns

Research output: Contribution to journalArticlepeer-review

90 Scopus citations

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-Operoxo bonds causes the U-O2-U dihedral angle to be bent, and it is this inherent bending of the configuration that encourages curvature and cage cluster formation. The U-O2-U dihedral angle of the peroxo bridge is tuned by the size or electronegativity of the counterion present.

Original languageEnglish (US)
Pages (from-to)14503-14508
Number of pages6
JournalJournal of the American Chemical Society
Volume132
Issue number41
DOIs
StatePublished - Oct 20 2010

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