Quantum Chemical Approaches to the Encapsulation of Parathion, Chlorpyrifos and Coumaphos by Armchair and Zigzag Boron Nitride Nanotubes Doped with Aluminum

Boron nitride nanotubes have been widely used as drug delivery vehicles and for the controlled release of targeted therapeutic drugs. In this study, we calculated the encapsulation efficiencies of three organophosphorus pesticides, parathion, chlorpyrifos, and coumaphous, using quantum chemical methods. The results show that the encapsulation energy of zigzag BNNT(20,0) is lower than that of armchair BNNT(12,12) to encapsulate parathion. Al doping helps to decrease the encapsulation energy and Al-doped zigzag BNNT(20,0) + parathion has the greatest binding affinity. In addition, the energy gap of armchair BNNT(12,12) encapsulating organophosphorus pesticides changed significantly. Al doping reduces the band gap of boron nitride nanotubes. Al-doped armchair BNNT(12,12) has the strongest electron-accepting ability and is a promising sensor material.