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Theoretical study of the adsorption of Cs, Cs$$^+$$, I, I$$^-$$, and CsI on C$$_{60}$$ fullerene

Kobayashi, Takanori; Yokoyama, Keiichi

Theoretical investigation for the adsorption of the cesium atom (Cs), the cesium iodide molecule (CsI), the iodine atom (I), the cesium cation (Cs$$^+$$), and the iodide anion (I$$^-$$) onto the surface of a single fullerene molecule (C$$_{60}$$) are reported. A hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP) is employed. The adsorption energies, i.e., the opposite of enthalpy change through adsorption, are calculated to be 34, 3, 2, 11, and 12 kcal mol$$^{-1}$$ for Cs, CsI, I, Cs$$^+$$, and I$$^-$$, respectively. The equilibrium constant for Cs is calculated to be 7$$times$$10$$^3$$ atm$$^{-1}$$ at the temperature of 1000 K and is seven orders of magnitude higher than that for CsI, indicating that the C$$_{60}$$ molecule adsorb the Cs atom highly selectively against the CsI molecule.

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Category:Nuclear Science & Technology

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