Among trivalent lanthanides,cerium has the lowest-lying 5d 1 configuration with up to five distinct Kramers doublet energies,strongly separated by chemical bonding of the same kind as known from Re,Os,Ir,pt complexes with ground configuration 5dq,but with more moderate spin-orbit coupling effects in Ce. Lanthanides rather indifferently show all the coordination numbers N from 6 to 12 (11 for Ce...

In recent years, using Sol-gel procedure for the purpose of laboratory and industrial synthesis of Nano-structures, and especially silica Nano-particles, has been significantly increased. In this research, silica particles were synthesized by Sol-gel procedure and their physical and chemical properties were studied by means of scanning electron microscopy (SEM), transmission electron microscopy...

Lanthanides in compounds can adopt the tetravalent [Xe]4f n−1 (like Ce4+, Pr4+, Tb4+), the trivalent [Xe]4f n (all lanthanides), or the divalent [Xe]4f n+1 configuration (like Eu2+, Yb2+, Sm2+, Tm2+). The 4f -electron binding energy depends on the charge Q of the lanthanide ion and its chemical environment A. Experimental data on three environments (i.e., the bare lanthanide ions where A = vacu...

DFTB is a recent general purpose implementation of density-functional based tight binding. One of the early motivators to develop this code was to investigate lanthanide impurities in nitride semiconductors, leading to a series of successful studies into structure and electrical properties of these systems. Here we describe our general framework to treat the physical effects needed for these pr...