Interaction of TNT and Aluminum - A DFT Treatment


ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, vol.641, no.2, pp.408-413, 2015 (SCI-Expanded) identifier identifier


Within the constraints of density functional theory [UB3LYP/6-31G(d,p) and UB3LYP/6-31++G(d,p)], TNT/Al and TNT/2Al composites are investigated, considering various multiplicity states. Depending on the localization of aluminum atoms in space and multiplicity of the composite systems, the structure of TNT undergoes various degrees of perturbations. It was shown that the presence of aluminum atoms affects the bond lengths, electron population as well as the HOMO-LUMO energy gap of TNT. All these are thought to affect ballistic properties of the explosive molecule.