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ABSTRACT:
SUBMITTER: Zhuravlev YN
PROVIDER: S-EPMC7698329 | biostudies-literature | 2020 Nov
REPOSITORIES: biostudies-literature
Zhuravlev Yurii N YN Atuchin Victor V VV
Nanomaterials (Basel, Switzerland) 20201117 11
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 MgCO<sub>3</sub>, CaCO<sub>3</sub>, ZnCO<sub>3</sub>, CdCO<sub>3</sub> in the structure of calcite; CaMg(CO<sub>3</sub>)<sub>2</sub>, CdMg(CO<sub>3</sub>)<sub>2</sub>, CaMn(CO<sub>3</sub>)<sub>2</sub>, CaZn(CO<sub>3</sub>)<sub>2</sub> in the structure of dolomite; BaMg(CO<sub>3</sub>)<sub>2</sub> in the struc ...[more]