Possible Detection of Nerve-Agent Contaminants by Boron Nitride Nanosheets in Presence and Absence of Static Electric Field: a Computational Study

摘要

This work by using density functional theory provides details of the structure and interactions of diethyl chlorophosphate (SAS-Cl) and diethyl fluorophosphates (SAS-F) nerve agents with boron nitride nanosheets (BNNS) in presence and absence of static electric field (SEF). The studied systems were fully optimized and the adsorption energy (E-ad), geometric structure, interaction distances, and electronic structures of the adsorbed complexes were investigated. The SEF with strength of 2 x 10(-2) (SEF0.02-y) a.u. (1 a.u. = 5.14224 x 10(11) Vm(-1)) was applied perpendicular to the sheet surface. The applied SEF clearly showed that SEF significantly impact the adsorption characteristics of SAS-Cl and SAS-F molecules on the BNNS surface, introducing an interesting candidate for detection of the adsorbed nerve agents. The obtained results of the calculated density of states (DOS) and partial density of states (PDOS) of the adsorption systems showed a strong electronic interaction between SAS-Cl and SAS-F molecules and the SEF-BNNS surface. The computational results indicated the high potential application of SEF-BNNS in the design and fabrication of sensing devices for the mentioned nerve agent contaminants.