Adsorption of the insensitive explosive TATB on single-walled carbon nanotubes

The non-covalent adsorption of the insensitive explosive TATB (1,3,5-triamino-2,4,6-trinitrobenzene) on the sidewalls of single-walled carbon nanotubes (CNTs) has been calculated using an ONIOM approach. It was found that TATB deformed remarkably when attached non-covalently on the surface of CNTs, especially on the inner wall of the nanotubes. The diameter of the nanotube determined the degree of distortion of the inner-adsorbed TATB, but had little effect on the deformation of the outer-attached TATB. The non-covalent combination of TATB with the nanotube is an exothermic process due to the negative adsorption energy. TATB adsorption on the inner wall of nanotubes was energetically more favorable than that on the outer wall of the nanotubes. In both cases, the adsorption became more stable with increasing diameter of the nanotube. Our theoretical results can be used as a guideline for the design of energetic nanocomposites based on CNTs and aromatic nitro-explosives.