Structural, vibrational, and quasiparticle band structure of 1,1-diamino-2,2-dinitroethelene from ab initio calculations.

摘要: The effects of pressure on the structural and vibrational properties layered molecular crystal 1,1-diamino-2,2-dinitroethelene (FOX-7) are explored by first principles calculations. We observe significant changes in calculated with different corrections for treating van der Waals interactions to Density Functional Theory (DFT), as compared standard DFT functionals. In particular, ground state lattice parameters, volume bulk modulus obtained Grimme's scheme, found agree well experiments. frequencies demonstrate dependence intra inter-molecular FOX-7 under pressure. addition, we also a increment N–H...O hydrogen bond strength compression. This is explained change lengths between nitrogen, hydrogen, oxygen atoms, IR spectra Finally, computed band gap about 2.3 eV generalized gradient approximation, enhanced 5.1 GW which reveals importance performing quasiparticle calculations high energy density materials.