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 C-60 fullerenes were examined by density functional theory (DFT) for the first time. The results demonstrate that doping B, Al, Ga atoms on C-60 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 similar to 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 C-60 is in a strong interaction region, whereas B- and Ga-doped C-60 are weak. The sensing capability of these systems tends to weaken by doping B, Al, Ga atoms. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

In this study, the interaction of 1,3,4-oxadiazole with pristine and B-, Al-, Ga-doped C-60 fullerenes was investigated using density functional theory. The results demonstrate that doping B, Al, Ga atoms on C-60 enhances chemical reactivity and adsorption energy, while reducing electronic sensitivity. The bonding interactions with N or O atoms in the oxadiazole significantly affect charge carrier mobility and electron density.