Structural, electronic and elastic properties of several metal organic frameworks as a new kind of energetic materials

- Lattice constants of MOF-EMs can be reproduced well by optPBE-vdW scheme.
- NHN are metallic and other MOF-EMs are semiconducting.
- Impact sensitivities of MOF-EMs are discussed in terms of their band gaps.
- Calculated bulk moduli of MOF-EMs range from 15.1 GPa (CuAN) to 35.0 GPa (NHN).