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.
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