Calculation of thermodynamic parameters of 3-Picrylamino-1,2,4-triazole (PATO) with Fullerens: C20, C24, C60 over different temperatures, using density functional theory

In this study the explosive substance, 3-Picrylamino-1,2,4-triazole (PATO), was attached to nanostructure of Fullerenes: C20, C24, C60 from its triazole ring. In various temperatures thermodynamic parameters of PATO with (C20, C24, C60) have been calculated using one of the density functional theory methods, Becke, three-parameter, Lee-Yang-Parr (B3LYP). Thus these materials were optimized. Then, the thermodynamic parameters were calculated. Enthalpy values (ΔH), Specific heat capacity (Cv) and Gibbs free energy (ΔG) were computed for these reactions. Important parameters such as the amount of HOMO/LUMO molecular orbital levels, chemical hardness (η), electrophilicity scale (ω), charge transferred (∆Nmax) and chemical potential (μ) were also computed. Finally, the effect of connection location of nano structure fullerene (C20, C24, C60) to PATO on explosion properties and other chemical attributes of PATO were evaluated

کلیدواژه ها:

Thermodynamic ، Explosive ، PATO ، C20 ، C24 ، C60