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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Veröffentlicht in:	RSC advances 2018-01, Vol.8 (56), p.32241-32251
Hauptverfasser:	Zhao, Guo-zheng, Yang, Dong-fang
Format:	Artikel
Sprache:	eng
Schlagworte:	Bond energy Chemical bonds Chemistry Conduction bands Covalent bonds Crystal structure Density functional theory Hydrogen bonds Lattice parameters Pressure effects Transformations Unit cell
Online-Zugang:	Volltext
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