interaction of Tetryl on the Surface of nanostructure of fullerene C24

This paper investigates the interaction of tetryl on the surface of pure C24, Si-doped C24 and Ge-doped C24 by density functional theory. For this purpose, the structures of tetryl, pure and doped fullerenes and their complexes were optimized geometrically. Then, IR and frontier molecular orbital calculations were implemented on them. The obtained adsorption energies, Gibbs free energy variations, enthalpy changes, and thermodynamic equilibrium constants showed that the interaction of tetryl with pure and doped fullerenes is exothermic, spontaneous, irreversible and experimentally possible. The calculated specific heat capacity values proved the heat sensitivity has declined significantly after adsorption of tetryl on the surface of nanostructure. The N-O and C-O bond lengths and density of tetryl complexes with C24 exhibited the detonation pressure, explosion velocity and energetic features of tetryl have enhanced considerably after its coating on the fullerene. Molecular orbital parameters such as band gap, chemical potential, electrophilicity, chemical hardness, and maximum transferred charge capacity have also been evaluated and the results indicated that the electric conductivity of C24 has decreased after absorbing of tetryl on the surface of nano-adsorbent. Therefore, fullerene can be used as an electroactive sensing material in the construction of novel electrochemical sensors for the detection of tetryl.