A DFT-D study on influences of molecular vacancy, water and ethylenediamine substitutions on structural and electronic properties of nitromethane

Structural and electronic properties of vacancy, water and ethylenediamine substitutions in nitromethane were calculated using the first-principles density-functional theory. The results indicate both vacancy and substitution decrease the band gaps, which suggests the sensitivity of nitromethane has been enhanced. Compared with vacancy and water substitution, ethylenediamine substitution even more distinctly decreases the band gap. It suggests that ethylenediamine substitution has a more remarkable effect on the sensitivity of nitromethane. The calculated formation energies show that the formations of these defects from pure crystals need extra energies. And the elastic constants of defective crystals imply a weak performance in elastic deformation.