Vibrational properties of silicates: A cluster model able to reproduce the effect of "SiO4" polymerization on Raman intensities - Sorbonne Université Access content directly
Journal Articles Journal of Non-Crystalline Solids Year : 2013

Vibrational properties of silicates: A cluster model able to reproduce the effect of "SiO4" polymerization on Raman intensities

Abstract

An ensemble of ten silicate clusters is examined using quantum chemical calculations (Density Functional Theory) as a potential model to study the effect of polymerization of the SiO4 units on Raman intensities of silicates (crystalline and amorphous). Quite originally, instead of saturating non-bridging oxygen (NBO) with hydrogen atoms as generally found in the literature for similar approaches, NBOs, which hold a negative charge if not saturated, have been substituted by isoelectronic fluorines whose mass is corrected in normal mode calculations to be equal to that of an oxygen. By adjusting the number of fluorines per silicon, the different Qn coordination types characterizing the different classes of silicates are modeled. The relevance of this ensemble of clusters as a model to study the effect of polymerization on Raman intensities is established in several steps, the most important one being the qualitative reproduction of evolution of the Ip polymerization index with the number of bridging oxygen per silicon.
Fichier principal
Vignette du fichier
Manuscript_hal_version.pdf (586.72 Ko) Télécharger le fichier
Supplementary_Data_hal_version.pdf (161.91 Ko) Télécharger le fichier
Origin : Files produced by the author(s)
Format : Other

Dates and versions

hal-00812191 , version 1 (12-04-2013)

Identifiers

Cite

Vanessa Labet, Philippe Colomban. Vibrational properties of silicates: A cluster model able to reproduce the effect of "SiO4" polymerization on Raman intensities. Journal of Non-Crystalline Solids, 2013, 370, pp.10-17. ⟨10.1016/j.jnoncrysol.2013.03.025⟩. ⟨hal-00812191⟩
117 View
1176 Download

Altmetric

Share

Gmail Facebook X LinkedIn More