Academic Journal
Crystal-chemical, vibrational and electronic properties of 1M-phlogopite K(Mg,Fe)3Si3AlO10(OH)2 from Density Functional Theory simulations
| العنوان: | Crystal-chemical, vibrational and electronic properties of 1M-phlogopite K(Mg,Fe)3Si3AlO10(OH)2 from Density Functional Theory simulations |
|---|---|
| المؤلفون: | Ulian G., Valdre Giovanni |
| المساهمون: | Ulian G., Valdre Giovanni |
| سنة النشر: | 2023 |
| المجموعة: | IRIS Università degli Studi di Bologna (CRIS - Current Research Information System) |
| مصطلحات موضوعية: | 1M-phlogopite, Crystal structure, IR and Raman spectroscopy, Electronic propertie, Density Functional Theory |
| الوصف: | Trioctahedral micas are peculiar minerals that may present interesting electronic properties that can be modulated by specific cationic substitutions. In the present work, a detailed characterization of the structural, vibrational, and electronic properties of 1M-phlogopite as a function of the FeII/MgII substitutions, with Mg/Fe ratio ≥ 2, is reported. The results were obtained from density functional theory simulations at the B3LYP-D* level of theory, which included the effect of long-range interactions, and also using all-electron Gaussian-type orbitals to describe the atoms in the mineral. The crystal structures of the different phlogopite models were in good agreement with previous X-ray and neutron diffraction data reported in the literature. In addition, the simulated Raman spectra well described the experimental ones obtained from confocal Raman micro-spectrometry, providing additional information on the atomic motions. The electronic band structure and the atom- and orbital-projected density of states were also discussed, describing the nature of the band gap and electronic transitions, and how they vary with the iron content. |
| نوع الوثيقة: | article in journal/newspaper |
| وصف الملف: | STAMPA |
| اللغة: | English |
| Relation: | info:eu-repo/semantics/altIdentifier/wos/WOS:001096909200001; volume:246; firstpage:1; lastpage:15; numberofpages:15; journal:APPLIED CLAY SCIENCE; https://hdl.handle.net/11585/946913; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85174688508; https://www.sciencedirect.com/science/article/pii/S0169131723003538 |
| DOI: | 10.1016/j.clay.2023.107166 |
| الاتاحة: | https://hdl.handle.net/11585/946913 https://doi.org/10.1016/j.clay.2023.107166 https://www.sciencedirect.com/science/article/pii/S0169131723003538 |
| Rights: | info:eu-repo/semantics/embargoedAccess |
| رقم الانضمام: | edsbas.C5205F0C |
| قاعدة البيانات: | BASE |
| DOI: | 10.1016/j.clay.2023.107166 |
|---|