Fullerene-like Si60C60 nanocage: Hydrogen storage capacity

For investigating the hydrogen storage capacity of the Si₆₀C₆₀ nanocage, we have performed first principle density functional theory calculations with van der waals corrections. According to the force and energy minimization of the complex structures of nH₂@Si₆₀C₆₀, we have found that the systems with n = 1 to 70 are energetically favorable. We also found that the most stable nH₂@Si₆₀C₆₀ system is related to the systems with n close to 50 which make it possible to reach 4.2 wt% of hydrogen storage. Although it is found that the nH₂@Si₆₀C₆₀ system remains stable up to n = 70 and 5.8 wt%. The NPT molecular dynamic investigation at different pressures (0–30 atm) and also different temperatures (300–1800 K) were carried out on the optimized stable system with maximum capacity of encapsulating H₂ molecules (70H₂@Si₆₀C₆₀).