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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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| Publicado no: | Nanomaterials (Basel) |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
MDPI
2020
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| Assuntos: | |
| Acesso em linha: | 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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