Toluene adsorption on C-24, Si-doped C-24, and C-20 fullerenes

The absorption feasibility of toluene molecule in the C-24, Si-doped C-24, and C-20 fullerenes has been studied based on calculated electronic properties of those fullerenes using Density functional Theory (DFT). It is found that energy of toluene adsorption upon the pure and Si-doped C-24 fullerenes were in range of -1.80 and -15.72 kJ/mol with slight changes in their electronic structure. The results showed that the C-24 and Si-doped C-24 fullerenes cannot be used as a chemical adsorbent or sensor for toluene molecule in nature. Also, silicon doping cannot significantly modify both the adsorption energy and electronic properties of C-24 fullerene to toluene. On the other hand, toluene molecule exhibits a high sensitivity upon C-20 fullerene, so that the energy gap of the fullerene is changed about 91.21% after the adsorption process. We concluded that the C-20 fullerene can be served as a reliable material for toluene detection.