A First-Principles evaluation on the interaction of 1,3,4-Oxadiazole with pristine and B-, Al-, Ga-doped C60 fullerenes

In this study, the interaction of 1,3,4-oxadiazole with pristine and B-, Al-, Ga-doped C60 fullerenes were examined by density functional theory (DFT) for the first time. The results demonstrate that doping B, Al, Ga atoms on C60 enhance the chemical reactivity, however, reduces the electronic sensitivity toward the oxadiazole. Besides, doping B, Al, Ga atoms bring about a rise in the adsorption energy and energy gap. The highest adsorption capacity was calculated by doping Al, which is about −42.78 kcal.mol−1. The WBI and FBO analyses indicate that possible bonding interactions with N or O atoms in the oxadiazole produce a considerable change in charge carrier mobility which in line with the map of electron density. From the RDG analysis, the interaction between the oxadiazole and Al-doped C60 is in a strong interaction region, whereas B- and Ga-doped C60 are weak. The sensing capability of these systems tends to weaken by doping B, Al, Ga atoms