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We use density functional theory to investigate the interactions of cerium, americium, and curium cations with
crown ethers. Our calculations reveal that the modeled structure of cerium integrated within the crown ether is
in good agreement with experimental data, with the negative binding energy indicating that capturing the
cerium nitrates is thermodynamically favorable. Our results demonstrate that crown ethers can also bind
americium and curium, providing insights into the potential applications of crown ether in radionuclide
sequestration. Finally, we explore the impact of the skeleton modification of different crown ethers through by
substitution of nitrogen atoms in the core of the crown ether for oxygen atoms and find that this structural
modification significantly increases the radionuclide binding energies. These findings provide insights on the
potential for the use of organic linkers such as crown ethers to address the urgent needs in radionuclide
sequestration, separation and sensing.