Abstract
All-electron DFT study was performed to understand the structures, binding natures and spectra of actinide ions complexes (Np(V), Pu(V) and Pu(VI)) adsorbed on C60O surface. The stabilities of the outer-sphere complexes are comparable with the inner-sphere complexes due to the existence of hydrogen bonding. The Pu(VI) ion complex can be more efficiently absorbed on C60O relative to other studied complexes, Np(V) and Pu(V). The bonding natures in the studied complexes were revealed with quantum theory of atoms in molecules (QTAIM), independent gradient model (IGM) and noncovalent interaction (NCI) analyses. The hydrogen bonding can be clearly found in the infrared spectra of the outer-sphere complexes, which can help us to distinguish the complex modes of actinide ion complexes with C60O.
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