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...

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Detalles Bibliográficos
Autores principales: Zhao, Guo-zheng, Yang, Dong-fang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2018
Materias:
Chemistry
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9086225/
https://www.ncbi.nlm.nih.gov/pubmed/35547497
http://dx.doi.org/10.1039/c8ra05029e

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