Comprehensive density functional theory studies of vibrational spectra of carbonates

Yurii N. Zhuravlev, Victor V. Atuchin

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

Within the framework of the density functional theory (DFT) and the hybrid functional B3LYP by means of the CRYSTAL17 program code, the wavenumbers and intensities of normal oscillations of MgCO3, CaCO3, ZnCO3, CdCO3 in the structure of calcite; CaMg(CO3)2, CdMg(CO3)2, CaMn(CO3)2, CaZn(CO3)2 in the structure of dolomite; BaMg(CO3)2 in the structure of the norsethite type; and CaCO3, SrCO3, BaCO3, and PbCO3 in the structure of aragonite were calculated. Infrared absorption and Raman spectra were compared with the known experimental data of synthetic and natural crystals. For lattice and intramolecular modes, linear dependences on the radius and mass of the metal cation are established. The obtained dependences have predictive power and can be used to study solid carbonate solutions. For trigonal and orthorhombic carbonates, the linear dependence of wavenumbers on the cation radius RM (or M–O distance) is established for the infrared in-plane bending mode: 786.2–65.88·RM and Raman in-plane stretching mode: 768.5–53.24·RM, with a correlation coefficient of 0.87.

Original languageEnglish
Article number2275
Pages (from-to)1-19
Number of pages19
JournalNanomaterials
Volume10
Issue number11
DOIs
Publication statusPublished - Nov 2020

Keywords

  • Cation radius
  • Density Functional Theory
  • Infrared spectra
  • Metal carbonates
  • Normal vibrations
  • Raman spectra
  • CRYSTAL RAMAN-SPECTROSCOPY
  • AB-INITIO
  • HIGH-TEMPERATURE
  • HIGH-PRESSURE BEHAVIOR
  • SOLID-SOLUTION
  • normal vibrations
  • infrared spectra
  • RAY PHOTOELECTRON-SPECTROSCOPY
  • MAGNESITE
  • metal carbonates
  • cation radius
  • PHASE-DIAGRAM
  • ELECTRONIC-STRUCTURE
  • ARAGONITE

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