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      Comprehensive Density Functional Theory Studies of Vibrational Spectra of Carbonates

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          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 MgCO 3, CaCO 3, ZnCO 3, CdCO 3 in the structure of calcite; CaMg(CO 3) 2, CdMg(CO 3) 2, CaMn(CO 3) 2, CaZn(CO 3) 2 in the structure of dolomite; BaMg(CO 3) 2 in the structure of the norsethite type; and CaCO 3, SrCO 3, BaCO 3, and PbCO 3 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 R M (or M–O distance) is established for the infrared in-plane bending mode: 786.2–65.88· R M and Raman in-plane stretching mode: 768.5–53.24· R M, with a correlation coefficient of 0.87.

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          Special points for Brillouin-zone integrations

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            • Record: found
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            Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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              • Record: found
              • Abstract: not found
              • Article: not found

              Density-functional thermochemistry. III. The role of exact exchange

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                Author and article information

                Journal
                Nanomaterials (Basel)
                Nanomaterials (Basel)
                nanomaterials
                Nanomaterials
                MDPI
                2079-4991
                17 November 2020
                November 2020
                : 10
                : 11
                : 2275
                Affiliations
                [1 ]Institute of Basic Sciences, Kemerovo State University, 650000 Kemerovo, Russia; zhur@ 123456kemsu.ru
                [2 ]Research and Development Department, Kemerovo State University, 650000 Kemerovo, Russia
                [3 ]Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, 630090 Novosibirsk, Russia
                [4 ]Laboratory of Semiconductor and Dielectric Materials, Novosibirsk State University, 630090 Novosibirsk, Russia
                Author notes
                [* ]Correspondence: atuchin@ 123456isp.nsc.ru ; Tel.: +7-(383)-3308889
                Author information
                https://orcid.org/0000-0002-7424-5604
                Article
                nanomaterials-10-02275
                10.3390/nano10112275
                7698329
                33212956
                bb611b20-70d2-4487-8d9f-f6693c86d00a
                © 2020 by the authors.

                Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license ( http://creativecommons.org/licenses/by/4.0/).

                History
                : 22 October 2020
                : 08 November 2020
                Categories
                Article

                density functional theory,normal vibrations,infrared spectra,raman spectra,metal carbonates,cation radius

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