Interaction of RDX Explosive Molecules with Metal-Organic

We have studied interactions of cyclotrimethylene trinitramine (RDX), a highly energetic explosive's molecule, with metal-organic framework of composition Zn$_4$O (1,4-benzenedicarboxylate)$_3$ (MOF-5), within {\it ab initio} density functional theory method. The structures were optimized with the Fireball atomic orbital basis sets to a good agreement with experimental values. Optimal surface geometries have been obtained for MOF-5-RDX system and first principles estimates of the binding energies, charge transfer, and activation barriers are given.