基于密度泛函理论(DFT)计算了X12N12(X=B,Al)笼的电子结构,并系统研究了氢分子在其不等价位上的物理吸附。计算表明,最稳定的吸附模式是H2以侧位方式吸附在B/Al原子顶位,以端位方式吸附在N原子顶位,而在桥位和面位很难发生物理吸附。NBO分析表明,在B原子顶位,H2向B转移电荷,在N原子顶位,H2将被极化。 The electron structures of X12N12 (X = B, Al) cages were calculated based on density functional theory (DFT), and the physical adsorption of hydrogen molecules on their unequal valences was systematically investigated. Calculations show that the most stable mode of adsorption is H2 adsorbed on the top of the B / Al atom in the lateral manner and adsorbed on the top of the N atom in the end position, while physical adsorption is hard to occur at the bridge site and the surface. NBO analysis shows that at the top of the B atom, H2 transfers charge to B, and at the top of the N atom H2 will be polarized.