Journal article
Understanding the Structure and Formation of Uranyl Peroxide Nanoclusters by Quantum Chemical Calculations
Journal of the American Chemical Society, Vol.132(41), pp.14503-14508
10/20/2010
DOI: 10.1021/ja104964x
PMID: 20866070
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.
Details
- Title: Subtitle
- Understanding the Structure and Formation of Uranyl Peroxide Nanoclusters by Quantum Chemical Calculations
- Creators
- Bess Vlaisavljevich - University of Notre DameLaura Gagliardi - University of Notre DamePeter C. Burns - University of Notre DameMaterials Science of Actinides (MSA)
- Resource Type
- Journal article
- Publication Details
- Journal of the American Chemical Society, Vol.132(41), pp.14503-14508
- Publisher
- Amer Chemical Soc
- DOI
- 10.1021/ja104964x
- PMID
- 20866070
- ISSN
- 0002-7863
- eISSN
- 1520-5126
- Number of pages
- 6
- Grant note
- DE-SC0001089 / U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences; United States Department of Energy (DOE) USDOE/DE-SC002183 / Office of Basic Energy Sciences, U.S. Department of Energy; United States Department of Energy (DOE)
- Language
- English
- Date published
- 10/20/2010
- Academic Unit
- Chemistry
- Record Identifier
- 9984618527402771
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