Structural Properties of Solid Energetic Materials: a Van Der Waals Density Functional Study

In the present work we have focused our attention towards the complete description of structural properties of energetic solids, namely inorganic azides, secondary explosives and oxidizers through density functional theory-based calculations. We find large deviations in structural parameters calculated with the standard exchange-correlation functional such as local density approximation and generalized gradient approximation (GGA). On the other hand, dispersioncorrected density functional of (GGA + G06) describes the crystal structure of the energetic solids with good accuracy. This leads to the fact that the dispersioncorrected density functionals are essential to describe the crystal structure and thereby the related physical and chemical properties of the energetic solids.