Possibility of sensing, adsorbing, and destructing the Tabun-2D-skeletal (Tabun nerve agent) by C20 fullerene and its boron and nitrogen doped derivatives

• All of the possible interactions (containing the probable reaction channels, energy tunnels, and the adsorption process) between C20 fullerene (and its doped derivatives), and Tabun agent were completely investigated to give more trustable data.
• By using the density of state DOS plots, the changes of electrical conductivity of C20 fullerene both in presence and in absence of Tabun gas were investigated to know is C20 fullerene (and its doped derivatives), able to be used as a sensor for detecting the existence of this species?
• The energy of stepwise adsorption Eg was calculated for each adsorption step, and for each integrating species to compare to priority of adsorption of those species by C20 fullerene.
• The results showed that the C19B fullerene is able to produce a clearer signal to show the existence of Tabun 2D-skeletal nerve agent, after a fast-three-step adsorption of this gaseous species.

TABUN nerve agent has taken hundreds thousands of lives during the last century. This chemical warfare was widely used against peoples in many areas of the world, and brought painful death for the victims. Therefore, this hazardous gas has been known as one of the most important chemical agents for the crime of mass killing.Following efforts of many researchers throughout the worlds to control the unwanted effects of mass killing warfares, in this project, we have made efforts of find a way to inactive this dangerous species by adsorption of this molecule by C20 fullerene and its boron and nitrogen doped derivatives. Moreover, by using the density of state DOS plots, the changes of electrical conductivity of C20 fullerene both in presence and in absence of Tabun gas were investigated to know is C20 fullerene able to be used as a sensor for detecting the existence of this species?

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