Uranyl-peroxide nanocapsules: Electronic structure and cation complexation in [(UO 2) 20(μ-O 2) 30] 20-

Abstract

The pentagonal K 10[(UO 2) 5(μ-O 2) 5(C 2O 4) 5] species have been identified as the building blocks of uranyl-peroxide nanocapsules. The computed complexation energies of different alkali cations (Li +, Na +, K +, Rb +, and Cs +) with [(UO 2) 5(μ-O 2) 5(O 2) 5] 10- and [(UO 2) 20(μ-O 2) 30] 20- species suggest a strong cation templating effect. In the studied species, the largest complexation energy occurs for the experimentally used alkali cations (Na + and K +). © 2012 American Chemical Society.