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Periodic DFT study of structural transformations of cocrystal NTO/TZTN under high pressure
Density functional theory (DFT) periodic calculations were performed to study the geometrical and electronic structures of energetic cocrystal NTO/TZTN under pressures ranging from 0 to 80 GPa. The optimized crystal structure by the GGA/PW91 (Perdew–Wang-91) and dispersion corrections corresponds we...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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The Royal Society of Chemistry
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9086225/ https://www.ncbi.nlm.nih.gov/pubmed/35547497 http://dx.doi.org/10.1039/c8ra05029e |