Molecular dynamics simulation of local structure and vibrational spectrum of uranyl (UO{sub 2}){sup 2+} in vitreous B{sub 2}O{sub 3}.
Description:
Laser spectroscopic and extended X-ray absorption fine structure (EXAFS) spectra have shown that uranium in B{sub 2}O{sub 3} glass matrix forms uranyl in the electronic configuration of (UO{sub 2}){sup 2+},but its surrounding structure is not well known. Understanding of uranyl local structure, ion-ligand interaction, and chemical stability on the nanometer scale in glasses is essential in management of long-term performance of high-level nuclear wastes after disposal in a geologic repository. …
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Date:
November 3, 2000
Creator:
Zhuang, Z.-H.; Liu, G. K. & Beitz, J. V.
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