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Comprehensive Density Functional Theory Studies of Vibrational Spectra of Carbonates
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)...
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| Published in: | Nanomaterials (Basel) |
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| Main Authors: | , |
| Format: | Artigo |
| Language: | Inglês |
| Published: |
MDPI
2020
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| Subjects: | |
| Online Access: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7698329/ https://ncbi.nlm.nih.gov/pubmed/33212956 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/nano10112275 |
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