Computational investigation of the influence of carbon nanostructures on the properties of energetic TATB substance by DFT method

Abstract

In this study, computational synthesis of carbon nanostructures' derivatives with TATB or 2,4,6-triamino-1,3,5- trinitrobenzene , which is an energetic substance in the temperature range of 300-400 K were evaluated by density functional theory method. In this regard, at the outset, the substances in the both sides of intended reactions for forming the desired products were optimized geometrically; afterward pertinent calculations to thermodynamic parameters were implemented on all of them. Then, the values of Enthalpy changes (ΔHf) and Gibbs free energy changes (ΔGf) of this reaction were calculated in various temperatures (300-400 K) by minusing the sum of these parameters in the products from reactants. Also Finally, The energy gaps between the HOMO and LUMO of the studied compounds were also explored. The computations results for every one of nanostructures have been compared with each other and their effect on the chemical attributes of TATB highly energetic material were inspected.