Cyclosarin nerve agent interaction with the pristine, Stone Wales defected, and Si-doped BN nanosheets: Theoretical study

Never agent identification and disposal is vital for both civilian and military defense resources. Herein, using density functional theory calculations, the reactivity and electronic sensitivity of pristine, Stone Wales (SW) defected, and Si-doped BN (Si-BN) nanosheets toward cyclosarin nerve agent were investigated. It was found that the interaction of cyclosarin with the pristine BN sheet is very weak and also that is not energetically favorable with SW defected one. Unlike the SW defect, replacing a B atom by Si atom significantly makes the cyclosarin adsorption energetically favorable. Calculations show that the carbonyl and etheric oxygen atoms of cyclosarin attack the Si atom of Si-BN with the adsorption energies of −73.5 and −136.9 kJ/mol, respectively. The cyclosarin nerve agent can be decomposed by the Si-BN sheet which is thermodynamically highly favorable. Upon this process, the HOMO and LUMO levels are significantly unstabilized and the HOMO-LUMO gap significantly changed by about 24.2%. The cyclosarin presence and its decomposition by Si-BN sheet can be recognized because of the electrical conductivity change of the sheet.