Uranyl nanocapsules: structure & stability

A combined experimental and theoretical exploration of uranyl nanoclusters is the recent cover piece of Chem. Eur. J.  Uranyl polyoxometalates from 28 units (U28) form nanocapsules that are stabilized by the anion they encapsulate. In this study the tantalate-centered nanocluster was shown to more stable than uranyl-centered U28, in correspondence with the higher HOMO-LUMO gap. The alkali counterions also have a strong effect on calculated and observed stability. These ongoing studies are essential for improving the safety and efficiency throughout the entire lifecycle of nuclear fuel technology.

HOMO of U@U28 nanocapsule

HOMO of the [Ta(O2)4@Cs4K12U28]15- nanocluster from a previous study (Chem. Eur. J. 18, 8340 (2012)).

Do you want try for yourself? Request a free 30-day evaluation for the whole Amsterdam Modeling Suite.

Newsletter: tips & tricks, highlights, events

Would you like to keep up to date with the latest developments in the Amsterdam Modeling Suite and the SCM team, learn more about new applications and functionality?
Subscribe to our newsletter!

You have already subscribed. Thank you! If you don't receive our newsletters, send us an email.

E. Tiferet, A. Gil, C. Bo, T. Y. Shvareva, M. Nyman, and A. Navrotsky, The Energy Landscape of Uranyl–Peroxide Species, Chem. Eur. J. 20, 3646-3651 (2014). 

Key concepts