عنوان
Chloropicrin sensor based on the doped-graphene: DFT studies
نویسنده (گان)
Gharachorloo,Arezoo
چکیده مقاله
Chloropicrin, Cl3CNO2, is one of the fumigants, being a powerful pesticide applied in agriculture to sterilize the soil [1]. It is also applied as a chemical warfare agent [2]. In the present study, the interaction between doped nano carbon and poisonous compound chloropicrin was investigated by using B3LYP method with Basis Set (BS) 6-31G (d) and Gaussian (09) software. The interaction between chloropicrin and nanoparticle can be carried out from different directions. At first different probabilites of chloropicrin interaction with nanoparticle was investigated. The total energy, interaction energy and bonding distance, HOMO and LUMO energy of chloropicrin on the surface of nanoparticle was explored. The obtained data was indicated that chloropicrin tends to interaction from O side more than Cl side because in this case total energy and interaction energy quantity are more stable. Also, the recovery time of these complexes were studied which indicated that interaction between born-doped nanosheet and chloropicrin can be the best sensor.

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