Theoretical study of the adsorption of Cs, Cs, I, I, and CsI on C 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) 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 710 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.