研究—Ｈ，—Ｏ或—ＯＨ基吸附于表面的纳米硅集团电子结构的变化情况．选取了几种可能的吸附构型，用定域密度泛函（ＬＤＦ）集团模型数值自洽求解方法的第一性原理计算，求得优化的吸附位置、相应的电子结构，并分析了有关的光学性质．在全氢饱和的情况下，能隙比硅体的宽，呈明显的量子尺寸效应；部分—Ｈ被—Ｏ原子取代后，在禁带中出现一些“尾态”，这些态部分被占有；若以—ＯＨ基取代—Ｏ，则相应的空尾态被占有，但带隙变化不大．—Ｏ和—ＯＨ吸附时均不呈现明显的量子尺寸效应 Study of -H, -O or -OH groups adsorbed on the surface of the nano-silicon group electronic structure changes. Several possible adsorption configurations were selected, and the first-principles calculation of self-consistent solution to the numerical value of the domain density functional theory (LDF) -group model was used to calculate the optimal adsorption sites and corresponding electronic structures. Optical properties. In the case of full hydrogen saturation, the energy gap is wider than that of silicon, which shows obvious quantum size effect. Some “tail states” appear in the forbidden band after partial -H is replaced by -O atom, and these states are partially occupied. If -OH group is substituted for -O, then the corresponding empty tail state is occupied, but the band gap does not change much. O and -OH adsorption showed no obvious quantum size effect