Sandwich Complex of TATB/Graphene: An Approach to Molecular Monolayers of Explosives

We confirm that graphene is a good carrier for laying molecular monolayers of an explosive, 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), attributed to the strong chemical bonding of pi-pi stacked attraction between the TATB/graphene layers. And we report some predicted properties of a supermolecular complex of the TATB/graphene layers overlaid alternately: interlayer distance, 3.4 angstrom; enthalpy of formation, -121.8 kJ/mol; packing density, 2.112 g/cm(3); increased band gap relative to graphite, 0.2 eV; detonation enthalpy, 1.61 kJ/g; detonation pressure, 10.5 GPa; detonation velocity, 2.40 km/s; and lubricating property better than graphite. By adjusting the number proportion and the overlaying order of the two kinds of layers, we can obtain hopefully a series of complexes with adjustable properties. It could be an approach to molecule monolayers of explosives in microdevices.