Theoretical investigation about the adsorption of the Sarin nerve agent on C20 fullerene and its boron-doped derivative

Sarin is a very toxic organophosphorus chemical warfare agent which has been used in different wars. According to an immediate demand of detection, secure approachs to break down this toxic nerve agent, the study on decomposition of sarin achieve significance. In this work, we have made endeavors of discovering an approach to neutralize this hazardous kind by adsorption of this molecule by C20 fullerene and its boron doped derivative. The results show that Sarin can form interactions with the C20 cage in its neutral state and the interactions can be enhanced significantly by introducing an extra boron atom to the system. The adsorption energy values and equilibrium distances for various adsorption states were calculated, and it was found that the GB molecule adsorbs onto the boron doped derivative with greater affinity than on pure fullerene. Probably, the GB is physisorbed on fullerene, while its adsorption on the boron doped derivative from O and P heads has a chemical nature. In that case, a partial positive charge was developed on boron atom, and was delocalized by O-P=O functional group in GB. As a result, GB is chemisorbed on boron doped derivative, contrary to the GB–fullerene interaction, which occurs physically.