Exploring the Sensitivity of Bowl-shaped Silicon Carbide Nanocluster towards G-Series Nerve Agents: A Density Functional Theory Approach

Abstract

G-series nerve agents are more lethal and noxious among all classes of nerve agents. In search of better surface for the monitoring and removal of G-series nerve agents (Tabun, Sarin, Soman and Cyclosarin), the sensitivity and selectivity of bowl-shaped silicon carbide (b-SiC) is explored. The sensor ability of Silicon Carbide properties is evaluated at ωB97XD/6–31 + G(d,p) method of density functional theory (DFT). Interaction energy revealed the thermodynamic stability of all complexes and the Soman@b-SiC is found the most stable complex with the highest interaction energy of -34.29 kcal/mole. The natural bond orbital (NBO) charge analysis showed the charge transfer during complexation. A noteworthy change in frontier molecular orbitals energy gap (E_H-L) is observed for all complexes. Noncovalent interaction (NCI) analysis confirmed the presence of noncovalent interactions between the nerve agents and b-SiC. NBO charge transfer is validated through electronic density differences (EDD). The overall results of the study confirmed that bowl-shaped silicon carbide can act as a better sensor for G-series nerve agent and can be effective in using as next generation sensing material.