The high-pressure study of energetic compound DMNA by dispersion-corrected density functional theory calculations

Abstract

The structural and vibrational properties of the typical energetic compound DMNA were studied up to 15 GPa by dispersion-corrected density functional theory (DFT-D) calculations. The calculated crystal structure and vibrational spectra at ambient conditions matched well with the previous experiment and quantum chemical calculations. Further, the lattice parameters, molecular geometry, intermolecular close contacts and Raman spectrum were also examined under high pressure. Although an anisotropic compressibility and subtle change in the bond angles was presented, no evidence of phase transition was observed in our pressure range.