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

Soltani, A. and Javan, M.B. and Baei, M.T. and Azmoodeh, Z. (2018) Adsorption of chemical warfare agents over C24 fullerene: Effects of decoration of cobalt. Journal of Alloys and Compounds, 735. pp. 2148-2161.

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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–OdbndP 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. © 2017 Elsevier B.V.

Item Type: Article
Additional Information: cited By 0
Uncontrolled Keywords: Adsorption; Chemical stability; Cobalt; Density functional theory; Electronic properties; Electronic warfare; Fullerenes; Intelligent agents; Thermodynamic stability, Chemical warfare agents; CO adsorption; Structural and electronic properties; Theoretical study; Toxic agents, Chemical warfare
Subjects: مقالات نمایه شده محققین دانشگاه در سایت ,Web of Science ,Scopus
Depositing User: GOUMS
Date Deposited: 16 Apr 2018 05:31
Last Modified: 16 Apr 2018 05:31
URI: http://eprints.goums.ac.ir/id/eprint/9553

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