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Article Dans Une Revue Journal of the American Ceramic Society Année : 2018

Structure of Se–Te glasses by Raman spectroscopy and DFT modeling

Andrey Tverjanovich
Arnaud Cuisset

Résumé

For the first time, the Raman spectra of bulk Se_{x} Te_{1‐ x} glasses, 0.5 ≤ x ≤ 1.0, have been measured over the entire glass‐forming range. The spectra exhibit three broad spectral features between 150 and 300 cm −1 , attributed to Te–Te, Se–Te, and Se–Se stretching modes according to DFT simulations. The observed weak chemical ordering in the glasses is discussed on the basis of heteropolar and homopolar bond fractions derived from integrated intensity of the Raman modes and DFT cross‐sections. The underlying structural model of the glasses suggests a random distribution of the Se–Se, Se–Te, and Te–Te chemical bonds with some preference for heteropolar bonding within Se–Te–Se structural units.
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Dates et versions

hal-04210107 , version 1 (18-09-2023)

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Andrey Tverjanovich, Arnaud Cuisset, Daniele Fontanari, Eugène Bychkov. Structure of Se–Te glasses by Raman spectroscopy and DFT modeling. Journal of the American Ceramic Society, 2018, 101 (11), pp.5188-5197. ⟨10.1111/jace.15758⟩. ⟨hal-04210107⟩

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