采用 Si₁₆H₂₁ 和 Si₃₁H₃₉ 原子集团分别模拟 Si(113) 和 Si(111) 表面;通过半经验自洽 CNDO 法计算了两个体系的电子结构.结果表明, Si(113) 具有与 Si(111) 不同的表面态特征. Si(113) 表面台阶和台面原子上电荷重新分布,与悬键相关的表面电子态都强烈地定域在表面 Si 原子上,尤其局域在悬键方向上,并且具有比(111)面上更高的悬健态密度.理论计算结果能解释以前的光电子谱实验.

Electronic structure calculations of clusters Si₁₆H₂₁ and Si₃₇H₃₉ simulating Si(113) and Si(111) surfaces, respectively, have been carried out using semiempirical CNDO SCF method. The results indicate that the characters of surface states on Si(113) are different from those on Si(111). At the stepped and the terrace atoms, the charges are redistributed. The surface states relevant to dangling bonds are mostly localized at the surface atoms, especially concentrated in directions of dangling bonds. The density of dangling bond surface states on Si (113) is larger than that on Si(111). Our calculated results can be used to explain the previous HeI photoemission spectroscopy.