Investigation of Adsorption Properties of Al12N12, SiAl11N12, and GaAl11N12 Nanoclusters for Sarin Detection: A Comparative DFT Study

In this study, the capability to adsorb and detect of pure and doped Al12N12 nanoclusters were utilized to detect sarin nerve agents using the density functional theory (DFT) calculation. After adsorption of sarin on the Al12N12, SiAl11N12, and GaAl11N12 nanoclusters, the adsorption energies (Ead) were calculated at -38.36, -25.95, and -27.94 kcal mol-1, respectively. The electrical properties calculations indicated electrical conductivity changes after adsorption of sarin are -3.04%, -24.64%, and -1.16% for Al12N12, SiAl11N12, and GaAl11N12, respectively. Thus, it is clear that the SiAl11N12 nanocluster demonstrated a considerable change in the electrical conductivity, and these changes could be considered as the signal for the sarin detection. Moreover, SiAl11N12 indicated an ideal recovery time for sarin desorption from nanoclusters. Thus, it can be concluded that the SiAl11N12 nanocluster is an appropriate candidate for the sarin detection.