In situ thermo‐Raman spectroscopy and ab initio vibrational assignment calculations of cubanite CuFe 2 S 3
Abstract In situ thermo‐Raman spectroscopy is used to study a single crystal of natural orthorhombic cubanite from the Talnakh copper‐nickel sulfide deposit (Norilsk, Russia). The dependence of the wavenumbers and FWHMs of vibrational modes on temperature, including the cubanite → isocubanite phase...
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crwiley:10.1002/jrs.6535 2024-05-19T07:44:24+00:00 In situ thermo‐Raman spectroscopy and ab initio vibrational assignment calculations of cubanite CuFe 2 S 3 Pankrushina, Elizaveta A. Votyakov, Sergey L. Aksenov, Sergey M. Komleva, Evgenia V. Uporova, Natalya S. Vaitieva, Yulia A. 2023 http://dx.doi.org/10.1002/jrs.6535 en eng Wiley http://onlinelibrary.wiley.com/termsAndConditions#vor Journal of Raman Spectroscopy volume 54, issue 7, page 769-780 ISSN 0377-0486 1097-4555 journal-article 2023 crwiley https://doi.org/10.1002/jrs.6535 2024-04-25T08:27:59Z Abstract In situ thermo‐Raman spectroscopy is used to study a single crystal of natural orthorhombic cubanite from the Talnakh copper‐nickel sulfide deposit (Norilsk, Russia). The dependence of the wavenumbers and FWHMs of vibrational modes on temperature, including the cubanite → isocubanite phase transition region, is studied in the range of 83–873 K. For the first time, the polarized Raman spectra of cubanite have been interpreted according to ab initio calculations performed using the density functional theory (DFT) implemented in the VASP package. In spite of the tetrahedral environment of Cu and Fe atoms in cubanite, the spectra demonstrate the presence of different types of bending (twisting, wagging, scissoring, etc.) and stretching vibrations in two different triatomic (S2‐Cu‐S2) and (Fe‐S1‐Fe) fragments for A g and B 2g symmetries, and in three‐ and four‐atomic (S1‐Cu‐S1) and FeS(2) 3 fragments, respectively, for B 1g and B 3g symmetries. Article in Journal/Newspaper norilsk Wiley Online Library Journal of Raman Spectroscopy 54 7 769 780 |
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English |
description |
Abstract In situ thermo‐Raman spectroscopy is used to study a single crystal of natural orthorhombic cubanite from the Talnakh copper‐nickel sulfide deposit (Norilsk, Russia). The dependence of the wavenumbers and FWHMs of vibrational modes on temperature, including the cubanite → isocubanite phase transition region, is studied in the range of 83–873 K. For the first time, the polarized Raman spectra of cubanite have been interpreted according to ab initio calculations performed using the density functional theory (DFT) implemented in the VASP package. In spite of the tetrahedral environment of Cu and Fe atoms in cubanite, the spectra demonstrate the presence of different types of bending (twisting, wagging, scissoring, etc.) and stretching vibrations in two different triatomic (S2‐Cu‐S2) and (Fe‐S1‐Fe) fragments for A g and B 2g symmetries, and in three‐ and four‐atomic (S1‐Cu‐S1) and FeS(2) 3 fragments, respectively, for B 1g and B 3g symmetries. |
format |
Article in Journal/Newspaper |
author |
Pankrushina, Elizaveta A. Votyakov, Sergey L. Aksenov, Sergey M. Komleva, Evgenia V. Uporova, Natalya S. Vaitieva, Yulia A. |
spellingShingle |
Pankrushina, Elizaveta A. Votyakov, Sergey L. Aksenov, Sergey M. Komleva, Evgenia V. Uporova, Natalya S. Vaitieva, Yulia A. In situ thermo‐Raman spectroscopy and ab initio vibrational assignment calculations of cubanite CuFe 2 S 3 |
author_facet |
Pankrushina, Elizaveta A. Votyakov, Sergey L. Aksenov, Sergey M. Komleva, Evgenia V. Uporova, Natalya S. Vaitieva, Yulia A. |
author_sort |
Pankrushina, Elizaveta A. |
title |
In situ thermo‐Raman spectroscopy and ab initio vibrational assignment calculations of cubanite CuFe 2 S 3 |
title_short |
In situ thermo‐Raman spectroscopy and ab initio vibrational assignment calculations of cubanite CuFe 2 S 3 |
title_full |
In situ thermo‐Raman spectroscopy and ab initio vibrational assignment calculations of cubanite CuFe 2 S 3 |
title_fullStr |
In situ thermo‐Raman spectroscopy and ab initio vibrational assignment calculations of cubanite CuFe 2 S 3 |
title_full_unstemmed |
In situ thermo‐Raman spectroscopy and ab initio vibrational assignment calculations of cubanite CuFe 2 S 3 |
title_sort |
in situ thermo‐raman spectroscopy and ab initio vibrational assignment calculations of cubanite cufe 2 s 3 |
publisher |
Wiley |
publishDate |
2023 |
url |
http://dx.doi.org/10.1002/jrs.6535 |
genre |
norilsk |
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norilsk |
op_source |
Journal of Raman Spectroscopy volume 54, issue 7, page 769-780 ISSN 0377-0486 1097-4555 |
op_rights |
http://onlinelibrary.wiley.com/termsAndConditions#vor |
op_doi |
https://doi.org/10.1002/jrs.6535 |
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Journal of Raman Spectroscopy |
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54 |
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7 |
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769 |
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780 |
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1799484182991208448 |