Study of thermodynamic parameters of (TATB) and its fullerene derivatives with different number of Carbon (C20, C24, C60), in different conditions of temperature, using density functional theory

In this research 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) were attached with different nano structures of fullerene with 20, 24 and 60 carbons producing nano structures with diverse molecular weights. Then by the use of density functional theory methods, thermodynamic parameters of TATB with foregoing nanostructures, in wide of temperature, between 300-400 ºK were computed. To this purpose, the materials on both sides of suggested synthesis reactions were geometrically optimized, and then, the calculations of the thermodynamic parameters were performed on all of them. The values of enthalpy, Gibbs free energy and Specific heat capacity for these reactions were obtained. Also important parameters such as energy levels, the amount of HOMO/LUMO values and related parameters including electrophilicity scale, chemical hardness, chemical potential, and the maximum amount of electronic charge transferred were derived. Finally, the effect of type and molecular weight of nano structure fullerene (C20, C24, C60) on explosion properties and other chemical properties of TATB were evaluated.