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Issue 49, 2014
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Assignment of Raman-active vibrational modes of tetragonal mackinawite: Raman investigations and ab initio calculations

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Abstract

The mackinawite mineral was prepared as a carbon steel corrosion product in sulfidogenic waters at 90 °C after 2 months. The tetragonal crystal structure of the material was confirmed by Rietveld refinement of X-ray diffraction (XRD) data, and vibrational modes were analysed by micro-Raman spectroscopy. Despite a large number of studies on the formation and the stability of tetragonal mackinawite, the interpretation of the Raman spectra remains uncertain. In the present study, we report on the first calculation of the Raman-active vibrational modes of mackinawite using Density Functional Perturbation Theory and direct methods with BLYP + dispersion correction. Based on the comparison between calculated and experimental results, the four fundamental vibrational modes were assigned as 228 cm−1 (B1g), 246 cm−1 (Eg), 373 cm−1 (A1g) and 402 cm−1 (Eg).

Graphical abstract: Assignment of Raman-active vibrational modes of tetragonal mackinawite: Raman investigations and ab initio calculations

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Publication details

The article was received on 16 Apr 2014, accepted on 27 May 2014 and first published on 28 May 2014


Article type: Paper
DOI: 10.1039/C4RA03442B
Author version available: Download Author version (PDF)
Citation: RSC Adv., 2014,4, 25827-25834
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    Assignment of Raman-active vibrational modes of tetragonal mackinawite: Raman investigations and ab initio calculations

    Y. El Mendili, B. Minisini, A. Abdelouas and J.-F. Bardeau, RSC Adv., 2014, 4, 25827
    DOI: 10.1039/C4RA03442B

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