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

Abstract

Glasses in the system xEu(2)O(3) center dot (100 - x)[3B(2)O(3) center dot PbO] with 0 <= x <= 35 mol% have been prepared from melt quenching method. Structural changes, as recognized by analyzing band shapes of IR spectra, revealed that Eu(2)O(3) causes a change from the continuous borate network to the continuous lead - borate network, interconnected through Pb-O-B and B-O-B bridges. DFT calculations show that lead atoms occupy three different sites in the proposed model. Comparing the theoretical and experimental data, we conclude that the performance of the method/basis sets used on the prediction of the structural data and vibrational modes is good. (C) 2008 Elsevier B.V. All rights reserved.