采用量子化学SCF-Xα-SW方法计算了第I类Si基笼状化合物中M@Si20(M=□,Na,Zr,Cs,Ba,Ce)原子团的态密度,及各体系中Si原子的结合势。结果表明在原子团M@Si20中笼内金属原子M与笼上硅原子间的结合强度随金属原子不同而变化,结合方式依赖于金属原子M的电子结构。笼内原子的d轨道主要分布在完整晶体的导带底,此外另有少部分与价带结合。作为新型硅笼材料设计,探讨了构成笼内含Ce、Zr的硅笼材料的可能性。 The state density of M @ Si20 (M = □, Na, Zr, Cs, Ba, Ce) atomic groups in the first type of Si-based cage compounds was calculated by quantum chemical method SCF-Xα-SW. Binding potential. The results show that the bond strength between the metal atom M and the silicon atom in the cage M @ Si20 varies with the metal atom, and the bonding mode depends on the electronic structure of the metal atom M. The d orbital of the atoms in the cage is mainly distributed at the bottom of the conduction band of the intact crystal, and in addition there are a few other valence bands combined. As a new silicon cage material design, the possibility of forming a cage material containing Ce, Zr in the cage was explored.