The possibility of using C20 fullerene and graphene as semiconductor segments for detection, and destruction of cyanogen-chloride chemical agent.

The possibility of using C20 fullerene and graphene as semiconductor segments for detection, and destruction of cyanogen-chloride chemical agent.

J Mol Graph Model. 2017 Apr 27;75:80-84

Authors: Pakravan P, Siadati SA

Abstract
Detection of hazardous chemical species by changing the electrical conductivity of a semiconductor matter is a proposed and applied way for decreasing their subsequent unpleasant effects. Recently, many examples of using inorganic or organic materials, polymeric, and also nano-sized species as sensors were reported in which, in some cases, those matters were strongly affective and suitable. In this project, we have made an assessment on whether the graphene segment or C20 fullerene, able to sense the existence of cyanogen chloride NCCl? In order to gain trustable results, the possible reaction pathways along with the adsorption kinetics were investigated. Moreover, the electronic density of states DOS showed that C20 fullerene senses the existence of cyanogen chloride agent with a clearer signal (ΔEg=0.0110eV) compared to the graphene segment (ΔEg=0.0001eV). Also the adsorption energy calculations showed that cyanogen chloride could be adsorbed by the fullerene in a multi-step process (Eads1=-0.852kcalmol(-1); Eads2=-0.446kcalmol(-1); Eads3=-2.330kcalmol(-1)).

PMID: 28521282 [PubMed - as supplied by publisher]

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