Structural role of europium ions in lead–borate glasses inferred from spectroscopic and DFT studies

摘要: Abstract Glasses in the system x Eu 2 O 3  · (100 −  )[3B ·PbO] with 0 ⩽   ⩽ 35 mol% have been prepared from melt quenching method. Structural changes, as recognized by analyzing band shapes of IR spectra, revealed that causes a change continuous borate network to lead–borate network, interconnected through Pb–O–B and B–O–B bridges. DFT calculations show lead atoms occupy three different sites proposed model. Comparing theoretical experimental data, we conclude performance method/basis sets used on prediction structural data vibrational modes is good.