Issue 49, 2014

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

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

Article information

Article type
Paper
Submitted
16 Apr 2014
Accepted
27 May 2014
First published
28 May 2014

RSC Adv., 2014,4, 25827-25834

Author version available

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements