Experimental and theoretical studies of the structure of tellurate-borate glasses network
The structural properties of the xTeO(2)center dot(1-x)B(2)O(3) glasses (x=0.6; 0.7) were investigated by FT-ER spectroscopy. From the analysis of the FTIR spectra, it is reasonable to assume that by the increasing of boron ions content, the tetrahedral [BO(4)] units are gradually replaced by the trigonal [BO(3)] units. The increase in the number of non-bridging oxygen atoms would decrease the connectivity of the glass network and will yield the depolymerization of the borate chains. The molecular structure and vibrational frequencies of the proposed structural models have been studied by exploring the density functional theory (DFT) calculations. The FTIR spectra of the xTeO(2)center dot(1-x)B(2)O(3) vitreous systems were compared with the calculated spectrum. This procedure allowed us to assign most of the observed IR bands.
tellurate-borate glasses dft calculations ft-ir spectroscopy