Multimodal Structural Characterization of Ge–S–I Glasses by Combination of DFT Calculation and IR and Polarized Raman Spectroscopy
| العنوان: | Multimodal Structural Characterization of Ge–S–I Glasses by Combination of DFT Calculation and IR and Polarized Raman Spectroscopy |
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| المؤلفون: | Frédéric Adamietz, Younes Messaddeq, Matthieu Chazot, Vincent Rodriguez, Raphaël Méreau, Mohammed El Amraoui |
| المصدر: | The Journal of Physical Chemistry C. 123:3758-3769 |
| بيانات النشر: | American Chemical Society (ACS), 2019. |
| سنة النشر: | 2019 |
| مصطلحات موضوعية: | 010302 applied physics, Materials science, Infrared, Neutron diffraction, 02 engineering and technology, 021001 nanoscience & nanotechnology, 01 natural sciences, Molecular physics, Spectral line, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Characterization (materials science), Amorphous solid, symbols.namesake, General Energy, 0103 physical sciences, Tetrahedron, symbols, Density functional theory, Physical and Theoretical Chemistry, 0210 nano-technology, Raman spectroscopy |
| الوصف: | From a dual experimental–theoretical vibrational analysis, we propose a new rationalized structural description of Ge–S–I chalcogenides glasses at the nanoscale. A vibrational multipolar approach based on a simultaneous deconvolution of infrared (IR) and polarized Raman spectra (RS-VV and RS-HV) has been applied on these glasses. According to recent results on the amorphous GeS2 structure by X-Ray and neutron diffraction and to our spectral analyses, we suggest that the local structure of the glass backbone is effectively described by a combination of α-GeS2 nanolayers, edge-sharing GeS4 tetrahedra (ES-Td, ca ∼50%), and corner-sharing GeS4 tetrahedra (CS-Td, ca ∼50%). We have then compared the experimental spectra to the calculated IR and polarized Raman spectra of some selected GexSyIz structural units obtained by density functional theory calculation. The stretching modes of the Ge–S–I occurring in the high frequency spectral range (300–450 cm–1) are essentially those of the GeS2 glass backbone and have... |
| تدمد: | 1932-7455 1932-7447 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::b09b5172b146f65fc6d57d0afe7f60d2 https://doi.org/10.1021/acs.jpcc.8b11187 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi...........b09b5172b146f65fc6d57d0afe7f60d2 |
| قاعدة البيانات: | OpenAIRE |
Find this issue from the American Chemical Society | تدمد: | 19327455 19327447 |
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