Structure of the (O@Nb6O18)(8-) and (O@Ta6O18)(8-) Clusters: A Quantum-Chemical Study

摘要

The symmetry (Oh) and internuclear distances in (O@Nb6O18)(8-)/aq, (O@Ta6O18)(8-)/aq, O@Nb6O18(Na/K)(8), and O@Ta6O18(Na/K)(8) clusters were determined by DFT PBE0 calculations. The models of a multicharged cluster in a polarizable aqueous medium and a cluster stabilized by the Na+ and K+ cations provide the agreement of calculations for the hexaniobate and hexatantalate octaanions wuth X-ray diffraction data.