کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1480182 1510399 2016 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structure of arsenic selenide glasses by Raman and 77Se NMR with a multivariate curve resolution approach
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
Structure of arsenic selenide glasses by Raman and 77Se NMR with a multivariate curve resolution approach
چکیده انگلیسی


• Raman and solid state NMR recorded from a same set of AsxSe1 − x glasses are presented.
• Chemometric methods help to distinguish structural contributions.
• They corroborate previous structural studies which were costly in time and expertise.
• Correlation between Raman and NMR data are evidenced.

Solid-state Nuclear Magnetic Resonance and Raman data are usually reconstructed using devoted software. Most of the time, the experimental results must be compared to structural models obtained, for example, by Molecular Dynamics or Reverse Monte Carlo. This procedure is sophisticated, time consuming and requires specialized skills. In this paper, it is shown that chemometric unsupervised methods provide quickly interesting information from poorly resolved experimental data. In particular, it is shown that correlation maps and multivariate curve resolution enable to distinguish structural contributions and provide spectral reconstructions when applied to sets of 77Se solid-state NMR and Raman spectra of glasses with varying compositions in the AsxSe1 − x glassy system, corroborating previous works. Interestingly, such an approach may provide a new way to assign unknown Raman vibration modes.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Non-Crystalline Solids - Volume 447, 1 September 2016, Pages 322–328
نویسندگان
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