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Comprehensive density functional theory studies of vibrational spectra of carbonates. / Zhuravlev, Yurii N.; Atuchin, Victor V.
In: Nanomaterials, Vol. 10, No. 11, 2275, 11.2020, p. 1-19.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Comprehensive density functional theory studies of vibrational spectra of carbonates
AU - Zhuravlev, Yurii N.
AU - Atuchin, Victor V.
N1 - Funding Information: Funding: This work was supported by the Russian Science Foundation (project 19-42-02003, in the part of conceptualization), Ministry of Science and Higher Education of Russia (project 075-15-2020-797 (13.1902.21.0024)) and Kemerovo State University. Publisher Copyright: © 2020 by the authors. Licensee MDPI, Basel, Switzerland. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.
PY - 2020/11
Y1 - 2020/11
N2 - 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.
AB - 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.
KW - Cation radius
KW - Density Functional Theory
KW - Infrared spectra
KW - Metal carbonates
KW - Normal vibrations
KW - Raman spectra
KW - CRYSTAL RAMAN-SPECTROSCOPY
KW - AB-INITIO
KW - HIGH-TEMPERATURE
KW - HIGH-PRESSURE BEHAVIOR
KW - SOLID-SOLUTION
KW - normal vibrations
KW - infrared spectra
KW - RAY PHOTOELECTRON-SPECTROSCOPY
KW - MAGNESITE
KW - metal carbonates
KW - cation radius
KW - PHASE-DIAGRAM
KW - ELECTRONIC-STRUCTURE
KW - ARAGONITE
UR - http://www.scopus.com/inward/record.url?scp=85096229830&partnerID=8YFLogxK
U2 - 10.3390/nano10112275
DO - 10.3390/nano10112275
M3 - Article
C2 - 33212956
AN - SCOPUS:85096229830
VL - 10
SP - 1
EP - 19
JO - Nanomaterials
JF - Nanomaterials
SN - 2079-4991
IS - 11
M1 - 2275
ER -
ID: 26066207