Theoretical study of the adsorption of Cs, Cs+, I, I−,and CsI on C60fullerene

Abstract

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 (C60) 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 143, 12, 9, 46, and 49 kJ mol−1 for Cs, CsI, I, Cs+, and I−, respectively. The equilibrium constant for Cs is calculated to be 7×103 atm−1 at the temperature of 1000 K and is seven orders of magnitude higher than that for CsI, indicating that the C60 molecule adsorb the Cs atom highly selectively against the CsI molecule.