中文摘要：

利用密度泛函理论系统地研究了Y_mSi@Al_（12）（m=1—3）团簇及其贮氢性质.结果表明,在所研究的尺度范围内,钇原子未在Si@Al_（12）团簇上团聚;每个钇原子按18电子规则吸附氢分子,其中Y_3Si@Al_（12）团簇可以吸附16个完整氢分子,贮氢质量分数为5.0%,平均吸附能处于0.324—0.527 eV之间,较为理想的吸附能说明在室温条件下吸氢和脱氢是可行的.

英文摘要：

The adsorption property of hydrogen molecules on Y_mSi@ AI_（12 ）（m = 1—3） cluster is investigated using the density functional theory.The results show that yttrium atoms do not suffer from clustering on the Si@Al_（12） cluster.The 18-electron rule can be used to design these systems,and Si@ Al_（12） cluster coated with three yttrium atoms can adsorb 16 H_2 molecules with a gravimetric density of up to 5.0 wt%.The calculated adsorption energy of 0.324-0.527 eV/H_2 molecule is suited for reversible hydrogen storage in near-ambient conditions.