密度泛函理论计算内掺氢分子富勒烯H2@C60及其二聚体的几何结构和电子结构

Density functional calculations on the geometric and electronic structures of the endohedral fullerene H_2@C_(60) and its dimmer

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.

Geometric and electronic properties of the endohedral fullerene H2@C60 and its dimmer have been studied using generalized gradient approximation of density functional theory. It is found that the two hydrogen atoms exist in the form of a molecule in the center of the cage for both H2@C60 and its dimmer, and the hydrogen molecule can rotate freely at room temperature. The electronic structures of both H2@C60 and its dimmer show that the formation of hydrogen molecule only affects the energy levels below the Fermi level from -8 to -5 eV, while the other energy levels and the energy gap between HOMO and LUMO hardly have any change.