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.

中文翻译：

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Am(III)碳酸盐配合物结构的理论研究

为了阐明Am(III)与碳酸根离子(CO32−)之间的配位结构和键合性质，利用标量-相对论密度函数理论系统地研究了Am(III)碳酸盐配合物的几何和电子结构。通过对自然键轨道、分子中原子量子理论和电子定域函数的分析，探索了Am原子与配体之间的键合性质。这些结果表明 Am-Oc 键是具有离子相互作用的 σ 特征。热力学分析表明[Am(CO3)3(H2O)2]3-是最稳定的配合物。这项工作可以深入了解 Am(III) 碳酸盐配合物的配位和键合性质。