Boron nitride nanoclusters as a sensor for Cyclosarin nerve agent: DFT and thermodynamics studies

Abstract

To find a chemical sensor for detection of Cyclosarin (GF) nerve agent, we studied its interaction with B24N24, AlB23N24, B16N16 and AlB15N16 nanoclusters by means of density functional theory calculations. All calculations were investigated whit the M06 method and 6-311G(d,p) basis set. It was demonstrated that the interaction of GF with AlB23N24 and AlB15N16 is more stable than that of the B24N24 and B16N16. Thermodynamic parameters indicated that the AlB23N24 and AlB15N16 interactions with the GF are exothermic and spontaneous. Despite both AlB23N24 and AlB15N16 demonstrated strong adsorption, the electronic properties calculation indicated that AlB15N16 sensitive to the nerve agent adsorption. Our results predicted AlB15N16 has good potential as a sensor for the detection of GF.