采用密度泛函理论中的广义梯度近似(generalized gradient approximation,简称GGA),对内掺氢分子富勒烯H2@C60及其二聚体的几何结构和电子结构进行了计算研究.发现无论是在H2@C60单体,还是在其二聚体中,氢倾向以分子形式存在于碳笼中心处,且在室温下氢分子可以做自由旋转.电子结构分析表明,氢分子掺入到C60和C120中,仅对距离费米能级以下-8eV至-5eV能级处有一定的贡献,其他能级的分布和能隙几乎没有变化. The geometrical and electronic structures of the hydrogen-doped fullerene H2 @ C60 and its dimers were calculated using the generalized gradient approximation (GGA) of density functional theory H2 @ C60 monomer, or in its dimer, hydrogen tends to exist molecularly at the center of the carbon cage and hydrogen molecules can rotate freely at room temperature. The electronic structure analysis shows that hydrogen molecules are incorporated into C60 and C120 , Only contributed to the -8eV to -5eV energy levels below the Fermi level with little or no change in the other energy levels.