▎ 摘　　要

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 C-20 fullerene, able to sense the existence of cyanogen chloride NCCI? 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 C-20 fullerene senses the existence of cyanogen chloride agent with a clearer signal (Delta E-g = 0.0110 eV) compared to the graphene segment (LIES = 0.0001 eV). Also the adsorption energy calculations showed that cyanogen chloride could be adsorbed by the fullerene in a multi-step process (E-ads1 = 0.852 kcal mol(-1); E-ads2 = 0.446 kcal mol(-1); E-ads3 = 2.330 kcal mol(-1)). (C) 2016 Elsevier Inc. All rights reserved.