Adsorption of chemical warfare agents over C-24 fullerene: Effects of decoration of cobalt

作者：Soltani Alireza; Javan Masoud Bezi; Baei Mohammad T; Azmoodeh Zivar

来源：Journal of Alloys and Compounds, 2018, 735: 2148-2161.

DOI：10.1016/j.jallcom.2017.11.350

• C-24 fullerene
• Co adsorption
• Chemical toxic agents
• Density functional theory
• Thermodynamic stability

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.

• 出版日期2018-2-25