Theoretical study of absorption of Cs and CsI to fullerenes

Kobayashi, Takanori; Yokoyama, Keiichi  

We have a plan for isotope separation of Cs by 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 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 fullerene by using quantum chemistry calculation. We have also calculated the adsorption energy to the cluster model of illite, a kind of minerals which exists in soil and is known as a Cs adsorbent. The results show that C fullerene would be suitable to adsorb Cs atom in many CsI molecules. On the contrary, illite or other minerals would not be suitable for our purpose.