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

Autor(en): Rada, Simona
Culea, Eugen
Neumann, Manfred
Stichwörter: Biochemistry & Molecular Biology; Biophysics; Chemistry; Chemistry, Multidisciplinary; Computer Science; Computer Science, Interdisciplinary Applications; DFT calculations; FT-IR spectroscopy; IONS; SPECTRA; SPECTROSCOPY; Tellurate-borate glasses
Erscheinungsdatum: 2010
Herausgeber: SPRINGER
Journal: JOURNAL OF MOLECULAR MODELING
Volumen: 16
Ausgabe: 8
Startseite: 1333
Seitenende: 1338
Zusammenfassung: 
The structural properties of the xTeO(2)center dot(1-x)B2O3 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 [BO4] units are gradually replaced by the trigonal [BO3] 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)B2O3 vitreous systems were compared with the calculated spectrum. This procedure allowed us to assign most of the observed IR bands.
ISSN: 16102940
DOI: 10.1007/s00894-009-0641-8

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