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 CoOP 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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