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Journal Articles

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

Kobayashi, Takanori; Yokoyama, Keiichi

Journal of Nuclear Science and Technology, 53(10), p.1489 - 1493, 2016/10

 Times Cited Count:5 Percentile:40.34(Nuclear Science & Technology)

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.

JAEA Reports

Theoretical study of the Cs isotope exchange reaction of CsI + Cs'$$rightarrow$$ Cs + ICs' (Contract research)

Kobayashi, Takanori; Hashimoto, Masashi; Yokoyama, Keiichi

JAEA-Research 2015-014, 7 Pages, 2015/12


To discuss the exchange reaction of Cs isotope by CsI + Cs'$$rightarrow$$ Cs + ICs', the structure and chemical properties of Cs$$_2$$I intermediate and potential energy surface are calculated using M06/def2-TZVPPD density functional calculation. The calculation shows that the reaction to the intermediate has no barrier and the two Cs-I bonds of Cs$$_2$$I are chemically equivalent. Thus, the collision of CsI + Cs' results in Cs exchange with the high probability.

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