Hydrogen storage capacity of C60(OM)12 (M=Li and Na) clusters

By using density functional theory, the hydrogen storage capacity of C-60(OM)(12) (M=Li and Na) clusters has been studied. The atomic charge transfer process has been analyzed to explain the reason why H-2 molecules can be attracted. Through our calculation, we found that C-60(OM)(12) (M=Li and Na) possesses an adequate hydrogen binding energy which is suitable for practical storage usage at ambient temperature. When these clusters reach their maximum H-2 uptake capacity, the mean hydrogen binding energy is 0.115 eV/H-2 for C-60(OLi)(12.)54H(2) and 0.122 eV/H-2 for C-60(ONa)(12.)54H(2) with the gravimetric hydrogen percentage of 9.78 and 8.33 wt %, respectively. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3268919]