Understanding the interaction between uranyl and C60 can be useful for nuclear waste management processes. In this paper, we have investigated the binding of uranyl with bare C60 as well as functionalized C60 using density functional theory. It is observed that, the uranyl is only weakly bound to bare C60. On the contrary, functionalization of C60 with malonate ligand is shown to increase its binding ability to uranyl species. Further, we notice that pH could play an important role in the binding of uranyl at the malonate site. Our calculated geometries are in close agreement with the experimental data of the malonate uranyl complex. Further, based on the calculated binding energies, we show that a chelate type binding is more favorable in comparison to bidentate carboxylate binding.
