Correlation between the bonding property of f-orbital electron and the separation behavior of minor-actinides

Kaneko, Masashi   ; Watanabe, Masayuki   ; Miyashita, Sunao*; Nakashima, Satoru*

To understand the separation mechanism of minor-actinides (MA) from lanthanides (Ln) is important for the development of partitioning and transmutation of high-level radioactive waste. We aim to discuss the bonding nature between MA/Ln ions and ligands with the separation behavior of MA from Ln, which leads to the elucidation of the selectivity of MA compared to Ln. In this study, we demonstrate the separation behavior of MA from Ln at molecular level by means of density functional calculations and discuss how the bonding properties of valence electrons contributes to the selectivity of MA.