Investigating the Effect of Fullerene (C20) Substitution on the Structural and Energetic Properties of Tetryl by Density Functional Theory

The substitution reaction of pure, silicon doped and germanium doped fullerenes and tetryl were evaluated computationally at two configurations, in this study. For this purpose, all of the studied structures were optimized geometrically and then IR and NBO calculations were performed on them in the temperature range of 300-400 K at 10˚ intervals. The obtained negative values of Gibbs free energy variations(ΔGf), formation enthalpy alterations (ΔHf) and great values of thermodynamic equilibrium constant (Kth) prove that the reaction of the doped and also undoped fullerenes with tetryl is exothermic, spontaneous, one-sided and experimentally feasible. The impact of temperature on the thermodynamic parameters of the reaction was also inspected and the results indicate that 298.15 K is the optimum temperature for the synthesis of all of the derived products from the interaction of tetryl and the studied nanostructures. The calculated specific heat capacity values (Cv) show that the sensitivity of tetryl to the shock and heat has decreased significantly after its junction to fullerene nanostructures. Moreover, the increasing of N-O bond lengths after the fullerene substitution shows that the explosive power of tetryl has defused after its binding to the surface of fullerene. The obtained density values demonstrate that germanium doped C20 has the best impression on the improvement of the blasting power of tetryl in comparison to ordinary and silicon doped fullerene.