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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.

Oral presentation

Theoretical study of C$$_{60}$$ fullerene as the adsorbent of Cs

Kobayashi, Takanori; Yokoyama, Keiichi

no journal, , 

We have a plan for isotope separation of $$^{135}$$Cs using the difference of rotational constants of CsI. In the plan, the adsorbent which can adsorb Cs species-selectively is desirable for the recovery of $$^{135}$$Cs after isotope-selective dissociation process of CsI. Paying attention to the difference of the chemical nature of CsI and Cs, fullerenes would be expected to be desirable as the adsorptive material. To confirm the idea, we have calculated the adsorption energy of Cs, CsI etc. to C$$_{60}$$ fullerene using quantum chemistry calculation. We have also calculated the adsorption energy of a cluster model of illite, a kind of minerals which exists in soil and is known as a Cs$$^+$$ adsorbent. The results show that C$$_{60}$$ fullerene would be suitable to adsorb Cs atom in many CsI molecules. In the paper, we will discuss the thermochemical stability of the adducts.

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