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Kobayashi, Takanori; Yokoyama, Keiichi
Journal of Nuclear Science and Technology, 53(10), p.1489 - 1493, 2016/10
Times Cited Count:6 Percentile:45.30(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
) 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
for Cs, CsI, I, Cs
, and I
, respectively. The equilibrium constant for Cs is calculated to be 7
10
atm
at the temperature of 1000 K and is seven orders of magnitude higher than that for CsI, indicating that the C
molecule adsorb the Cs atom highly selectively against the CsI molecule.