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

S. Rada | Zendy; E. Culea | Zendy; M. Neumann | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Open Access

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

Author(s) -

S. Rada,

E. Culea,

M. Neumann

Publication year - 2010

Publication title -

journal of molecular modeling

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.363

H-Index - 69

eISSN - 1610-2940

pISSN - 0948-5023

DOI - 10.1007/s00894-009-0641-8

Subject(s) - tellurate , boron , depolymerization , infrared spectroscopy , density functional theory , trigonal crystal system , ion , fourier transform infrared spectroscopy , tetrahedron , yield (engineering) , chemistry , molecular vibration , spectroscopy , oxygen atom , materials science , crystallography , molecule , computational chemistry , crystal structure , physics , organic chemistry , optics , quantum mechanics , metallurgy

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.

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research