Theoretical Insights on the High Pressure Behavior of Pentazolate Anion Complex [Co(H₂O)₄(N₅)₂]·4H₂O.

ABSTRACT: Periodic dispersion corrected density functional theory (DFT) calculations were carried out to examine the Hirshfeld surface, two dimensional (2D) fingerprint plots, crystal structure, molecular structure and density of state of all-nitrogen pentazolate anion complex [Co(H₂O)₄(N₅)₂]·4H₂O under hydrostatic pressure from 0 to 20 GPa. The GGA/PW91-OBS method was applied in the present study. The intercontacts in [Co(H₂O)₄(N₅)₂]·4H₂O were analyzed by Hirshfeld surfaces and 2D fingerprint plots. With ascending pressure, the lattice constants, compression rates, bond lengths, bond angles, and density of states change irregularly. Under 11.5, 13.0 and 15.8 GPa, covalent interaction compet

SUBMITTER: Zhao G 

PROVIDER: S-EPMC6821737 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature