Experimental and theoretical studies of the structure of tellurate-borate glasses network.

Author(s) Rada, S.; Culea, E.; Neumann, M.
Journal J Mol Model
Date Published 2010 Aug
Abstract

The structural properties of the xTeO(2) x (1-x)B(2)O(3) glasses (x = 0.6; 0.7) were investigated by FT-IR 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) x (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.

DOI 10.1007/s00894-009-0641-8
Keywords Borates; Electrons; Glass; Models, Molecular; Spectroscopy, Fourier Transform Infrared; Tellurium; Thermodynamics
ISSN 0948-5023
Citation Rada S, Culea E, Neumann M. Experimental and theoretical studies of the structure of tellurate-borate glasses network. J Mol Model. 2010;16(8):1333-8.

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