Periodic DFT study of structural transformations of cocrystal NTO/TZTN under high pressure.

ABSTRACT: 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 well with the experimental values under ambient pressure. With the pressure increasing, the lattice constants, unit cell volumes, interatomic distances, H-bond energies, atomic charges, and bond populations of cocrystal NTO/TZTN change gradually. At pressures of 4, 8, and 23 GPa, three structural transformations occurred, shown by the results. The cyclization plays an important role in stabilizing the systems. The increasing pressure contributes to the increase of interaction force gradually. At 4

SUBMITTER: Zhao GZ 

PROVIDER: S-EPMC9086225 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature