Abstract The present theoretical study suggests the adsorption of the chemical warfare agents (Soman, Chlorosoman, Sarin, and Chlorosarin) over the pure and cobalt-decorated C24 fullerenes by using PBE functional. For… Click to show full abstract
Abstract The present theoretical study suggests the adsorption of the chemical warfare agents (Soman, Chlorosoman, Sarin, and Chlorosarin) over the pure and cobalt-decorated C24 fullerenes by using PBE functional. For all four species, adsorption on the C24 fullerene takes place via a Co O P dative covalent bond between a cobalt-decorated site. It has been indicated that the interaction between the chemical warfare agents and the cobalt-decorated C24 fullerene is more stable than that of the pure C24 fullerene. We found that the cobalt-decorated C24 fullerene is the most favorable site for Sarin and Soman in comparison with Chlorosarin and Chlorosoman. In addition, the interactions of chemical warfare agents with cobalt-decorated C24 fullerene can be responsible to alter of the structural and electronic properties.
               
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