Adsorption of Tetranitrocarbazole on the Surface of Six Carbon-Based Nanostructures: A Density Functional Theory Investigation

Abstract

In this study, the interaction of Tetranitrocarbazole (TNC) with six various carbon-based nanostructures including carbon nanotubes, graphene, carbon nanocones and three fullerenes (C20, C24 and C60) was investigated by Density functional theory (DFT). The calculated adsorption energies, Gibbs free energy changes, enthalpy variations and thermodynamic equilibrium constants revealed that the adsorption of TNC is exothermic process, spontaneous, one-sided, non-equilibrium and experimentally feasible on the surface of all of the studied nano-adsorbents except carbon nanotube. The increasing of N–O and C–NO2 bond lengths after reacting with nano-substituents proved that the energetic and explosive properties of TNC has defused significantly. The computed density values substantiated the detonation pressure and explosive velocity of TNC have improved after adsorbing on the surface of C20.Some frontier molecular orbital parameters such as band gap, chemical hardness, electrophilicity, chemical potential and charge capacity were also studied and the results showed that C20 is an ideal candidate for being used as a sensing material in the construction of TNC conductometric sensor. Graphenecould also be utilized as an electroactive sensing material in the development of TNC selective potentiometric electrodes.