Investigation of Adsorption Properties of Al۱۲N۱۲, SiAl۱۱N۱۲, and GaAl۱۱N۱۲ Nanoclusters for Sarin Detection: A Comparative DFT Study

In this study, the capability to adsorb and detect of pure and doped Al۱۲N۱۲ nanoclusters were utilized to detect sarin nerve agents using the density functional theory (DFT) calculation. After adsorption of sarin on the Al۱۲N۱۲, SiAl۱۱N۱۲, and GaAl۱۱N۱۲ nanoclusters, the adsorption energies (Ead) were calculated at -۳۸.۳۶, -۲۵.۹۵, and -۲۷.۹۴ kcal mol-۱, respectively. The electrical properties calculations indicated electrical conductivity changes after adsorption of sarin are -۳.۰۴%, -۲۴.۶۴%, and -۱.۱۶% for Al۱۲N۱۲, SiAl۱۱N۱۲, and GaAl۱۱N۱۲, respectively. Thus, it is clear that the SiAl۱۱N۱۲ nanocluster demonstrated a considerable change in the electrical conductivity, and these changes could be considered as the signal for the sarin detection. Moreover, SiAl۱۱N۱۲ indicated an ideal recovery time for sarin desorption from nanoclusters. Thus, it can be concluded that the SiAl۱۱N۱۲ nanocluster is an appropriate candidate for the sarin detection.