本文采用半经验分子轨道理论方法 AM1 研究用 Si₁₆H₂₁ 模拟的 Si(113) 高指数表面及其吸附 Ｈ 原子的体系，得到生成热和表面原子上受力随吸附的变化．从生成热分析得知，Si(113) 表面上形成 Si-H₂ 吸附比 Si-H 容易，且为放热吸附；受力分析指出了表面原子再构发生的趋向，而吸附则引起趋向改变．

A semiempirical molecular orbital method of AM₁ was employed to study the clean and hydrogen adsorbed Si(113) surfaces using atomic cluster models of Si₁₆H₂₁ and HSi₁₆H₂₁, or H₂Si₁₆H₂₁ respectively. The calculations of formation heats suggest that a Si-H₂ adsorption is easier to be formed than a Si-H adsorption. The forces on surface atoms show the tendencies of the surface atomic reconstructions. With these results, discussions on some recent experimental results and suggestion to the Si(113) surface atomic reconstruction model are also presented.