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Keywords:

  • 1,1-diamino-2,2-dinitroethylene (FOX-7);
  • Al(111) surface;
  • adsorption and dissociation;
  • density functional theory

Abstract

The adsorption of 1,1-diamino-2,2-dinitroethylene (FOX-7) molecule on the Al(111) surface was investigated by the generalized gradient approximation (GGA) of density functional theory (DFT). The calculations employ a supercell (4×4×2) slab model and three-dimensional periodic boundary conditions. The strong attractive forces between oxygen and aluminum atoms induce the N[BOND]O bond breaking of the FOX-7. Subsequently, the dissociated oxygen atoms and radical fragment of FOX-7 oxidize the Al surface. The largest adsorption energy is −940.5 kJ/mol. Most of charge transfer is 3.31e from the Al surface to the fragment of FOX-7 molecule. We also investigated the adsorption and decomposition mechanism of FOX-7 molecule on the Al(111) surface. The activation energy for the dissociation steps of P2 con?guration is as large as 428.8 kJ/mol, while activation energies of other con?gurations are much smaller, in range of 2.4 to 147.7 kJ/mol.