Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant

Different adsorption configurations of dichlorovos (DDVP)

In this present study, density functional theory at the B3LYP functional and def2SVP basis set were employed to study the fullerene, its pristine and metal decorated surfaces on interaction with the chlorovos adsorbate. In order to determine the best and most stable configuration for this study, the organophosphate (DDVP) material was interacted on the surfaces via it’s oxygen (O) and chlorine (Cl) sites and was stabilized at the ground state by placing a net charge of 0 (Q = 0 lel) with a singlet multiplicity 1…

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