Adsorption of chemical warfare agents over C24 fullerene: Effects of decoration of cobalt

Abstract The present theoretical study suggests the adsorption of the chemical warfare agents (Soman, Chlorosoman, Sarin, and Chlorosarin) over the pure and cobalt-decorated C 24 fullerenes by using PBE functional. For all four species, adsorption on the C 24 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 C 24 fullerene is more stable than that of the pure C 24 fullerene. We found that the cobalt-decorated C 24 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 C 24 fullerene can be responsible to alter of the structural and electronic properties.