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.