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, I, I
, and CsI on C
fullereneKobayashi, 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) 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.
Cs + ICs' (Contract research)Kobayashi, Takanori; Hashimoto, Masashi; Yokoyama, Keiichi
JAEA-Research 2015-014, 7 Pages, 2015/12
JAEA-Research-2015-014.pdf:2.46MB
To discuss the exchange reaction of Cs isotope by CsI + Cs' Cs + ICs', the structure and chemical properties of Cs
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 CsI are chemically equivalent. Thus, the collision of CsI + Cs' results in Cs exchange with the high probability.
