فهرست نشریات علمی دسترسی آزاد ایران

In this study, the adsorption of 3-picrylamino-1,2,4-triazole (PATO) On the surface of fullerene (C 60 ) was evaluated by density functional theory using, Becke, three-parameter and Lee-Yang-Parr (B3LYP). PATO as a green fuel, is such a green material and environmental friendly, because after combustion it produces excessive amounts of N 2 gas. Due to the importance of these materials in protecting environmental pollution as well as protecting fossil fuel reserves, it is necessary to research in this field. For this purpose, the structures of PATO, C 60 , and the PATO-C 60 complexes were optimized geometrically. Then, IR and Frontier molecular orbital calculations were performed on them. The calculated energies: Gibbs free energy changes (ΔG ad ) and adsorption enthalpy changes (ΔH ad ) revealed that the adsorption process of PATO-C 60 complexes are experimentally feasible, spontaneous and exothermic. The specific heat capacity values (C V ) showed the heat sensitivity has reduced significantly in the PATO-C 60 complexes. The N‒O and C‒N bond lengths and the density values demonstrated that PATO-C 60 complexes have higher explosive velocity and blasting pressure in comparison to the pure blasting materials without C 60 . The Frontier molecular orbital parameters such as band gap, chemical hardness, electrophilicity, chemical potential and charge capacity were also studied.