摘要：A stable hollow Li20B60 cage with D2 symmetry has been identified using first-principles density functional theory studies. The results of vibrational frequency analysis and molecular dynamics simulations demonstrate that this Li20B60 cage is exceptionally stable. The feasibility of functionalizing Li20B60 cage for hydrogen storage was explored theoretically. Our calculated results show that the Li20B60 molecule can adsorb a maximum of 28 hydrogen molecules. With a hydrogen uptake of 8.190 wt% and an average binding energy of 0.336 eV/H2, Li20B60 is a remarkable high-capacity storage medium.
