Abstract
使用密度泛函理论（DFT）中的广义梯度近似（GGA）对经碱金属原子Li、 过渡金属原子Ti和Fe修饰的富勒烯C 20 M（M=Li，Ti，Fe）的储氢性能进行研究. 结果表明，C 20 Li（C 20 Ti 和C 20 Fe）能够吸附H 2 的最大数目为6，6和4，与18电子规则相吻合；C 20 M（M=Li，Ti，Fe）对H 2 的平均吸附能在0.25~0.80 eV范围内，介于物理吸附和化学吸附之间（0.1~0.8 eV），因此可以实现常温下对氢的可逆吸附. C 20 Li主要通过正负电荷形成的偶极矩作用进行储氢，而C 20 Ti和C 20 Fe主要通过Dewar-Kubas作用进行储氢.
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