Intramolecular bonding properties in actinide embedded nearly planar superatoms

Abstract

The electronic structure of isoelectronic superatoms formed by actinides embedded gold ring, An@Au6 ([Ac@Au6]− and Th@Au6, [Pa@Au6]+), have been analyzed to investigate the intramolecular interaction using density functional theory. The bonding properties are similar but not identical. The probability densities of 1P and 1D superatomic molecular orbitals are similar, and compared with 6d orbitals, 5f orbitals show localization behaviors, and the change in their contribution of the covalent bonding relate to the decrease in 5f energy levels. Moreover, additional evidence for the bonding being affected by the uncertainty of electronic configuration could be gathered.