Theoretical study on structures of Am(III) carbonate complexes


In order to elucidate the coordination structure and bonding properties between Am(III) and carbonate ion (CO32−), the geometric and electronic structures of the Am(III) carbonate complexes were systematically studied by scalar-relativistic density function theory. The bonding nature between Am atom and ligands was explored by the analyses of the natural bond orbital, quantum theory of atoms-in-molecules and electron localization function. These results indicate that the Am–Oc bonds are σ character with ionic interaction. Thermodynamic analysis shows that [Am(CO3)3(H2O)2]3− was the most stable complex. This work can provide insight into the coordination and bonding nature of the Am(III) carbonate complexes.

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This work was supported by the National Natural Science Foundation of China (Grant Nos. 11875058, U1867205), the National Science Fund for Distinguished Young Scholars (21925603), the Science Challenge Project (TZ2016004).

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Li, X., Wu, Q., Wang, C. et al. Theoretical study on structures of Am(III) carbonate complexes. J Radioanal Nucl Chem (2020).

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  • Americium ion
  • Carbonate ion
  • Density functional theory
  • Bonding nature