A density functional study of the electronic structures of C₆O₆M₆ (M = Li, Na) clusters, as well as their potentials for dihydrogen storage, have been performed by two methods. Molecular dynamic simulations confirm that both clusters are thermodynamically stable. Calculations reveal that C₆O₆Li₆/C₆O₆Na₆ can adsorb up to 36/38H₂ molecules with a gravimetric uptake capacity of 26.10/19.90 wt%, exceeding the goal (5.5 wt%) set by the US Department of Energy (DOE). The adsorption energies of H₂ on C₆O₆Li₆ and C₆O₆Na₆ are in the range of 0.093–0.119 eV and 0.112–0.228 eV, respectively. The interactions of C₆O₆M₆ (M = Li, Na) with H₂ molecules are analyzed by a variety of electronic structure methods. Thermo-chemistry calculations indicate two H₂ in C₆O₆Li₆(H₂)₃₆ and fourteen H₂ in C₆O₆Na₆(H₂)₃₈ can be readily adsorbed at 77 K and desorbed at 298.15 K under atmospheric pressure, corresponding to the maximal reversible hydrogen storage densities are 2.11 wt% and 8.38 wt%, respectively. Higher pressure can improve the maximal reversible hydrogen storage abilities. Atom density matrix propagation (ADMP) molecular dynamic simulations indicate that H₂ molecules are substantially and strongly bound at 77 K and get efficiently released at elevated temperature (300 K). The (C₆O₆M₆)₂ (M = Li, Na) dimers can also efficiently adsorb multiple H₂ molecules with high gravimetric density and reversible average adsorption energy.

_{通过两种方法对 C 6} O ₆ M ₆ (M = Li, Na) 团簇的电子结构及其储氢潜力进行了密度泛函研究。分子动力学模拟证实这两个簇都是热力学稳定的。计算表明，C ₆ O ₆ Li ₆ /C ₆ O ₆ Na ₆最多可吸附36/38H ₂分子，重量吸附量为26.10/19.90 wt%，超过了美国部门设定的目标（5.5 wt%）能源部（DOE）。H ₂在C ₆ O上的吸附能₆ Li ₆和C ₆ O ₆ Na ₆的范围分别为0.093-0.119 eV和0.112-0.228 eV。通过多种电子结构方法分析了C ₆ O ₆ M ₆ (M = Li, Na) 与H ₂分子的相互作用。热化学计算表明C ₆ O ₆ Li ₆ (H ₂ ) _{36中有两个H 2} ， C ₆ O ₆ Na ₆ (H ₂ ) ₃₈中有14个H ₂在常压下77 K容易吸附，298.15 K容易解吸，对应的最大可逆储氢密度分别为2.11 wt%和8.38 wt%。较高的压力可以提高最大可逆储氢能力。原子密度矩阵传播 (ADMP) 分子动力学模拟表明，H ₂分子在 77 K 时充分且牢固地结合，并在高温 (300 K) 下有效释放。(C ₆ O ₆ M ₆ ) ₂ (M = Li, Na)二聚体还可以有效吸附多个H ₂分子，具有高重量密度和可逆平均吸附能。