BPW91 Method Used in Analyzing Electronic Structures and Magnetic Properties of Nin (2-13) Clusters

The bond length, average binding energy, magnetic moment per atom and the ionic potential of Nin(2-13) clusters were calculated in detail. The variations of magnetic moment per atom and the ionic potential agree well with experimental data. Theoretical results show that BPW91/Lanl2dz method is the best method and basis set for nickel clusters research, respectively. The ground state configurations and electronic structure properties of Nin(2-13) clusters were investigated using the BPW91/LanL2DZ level of DFT method. Through the molecular orbital, we could explain the paramagnetic and diamagnetic to the influence of the magnetic moment after different nickel cluster molecular hybridization.

The role of REE3+ in the crystallization of lanthanites

The formation of crystalline rare earth element (REE) (e.g. La, Ce, Pr, Nd) carbonates from aqueous solutions was examined at ambient temperature using UV-Vis spectrophotometry, combined with X-ray diffraction, high-resolution microscopy and infrared spectroscopy. In all experiments REE-lanthanites (REE2(CO3)3·8H2O) formed via a highly hydrated, nanoparticulate and poorlyordered REE-carbonate precursor. The lifetime of this precursor as well as the kinetics of crystallization of the various REE-lanthanites were dependent on the specific REE3+ ion involved in the reaction. The induction time and the time needed to fully form the crystalline REE-lanthanite end products increase linearly with the ionic potential. The authors show here that the differences in ion size and ionic potential as well as differences in dehydration energy of the REE3+ ions control the lifetime of the poorly ordered precursor and thus also the crystallization kinetics of the REE-lanthanites; furthermore, they also affect the structural characteristics (e.g. unit-cell dimensions and idiomorphism) of the final crystalline lanthanites.