【摘要】 在周期边界条件下的k空间中,采用基于密度泛函理论的广义梯度近似(GGA)平面波超软赝势法,建立H12S i31几何模型来对表面主要被H覆盖的新鲜多孔硅(Porous S ilicon,PS)(001)表面最外层的S i—H键的几何结构和电子特性进行初步的理论研究.计算得到氢化PS(001)表面几何结构S i—H键长为0.148 nm、H—S i—H键角为106°,并通过原子布居数、电子密度图分析得到氢化PS表面原子的电子特性.更多还原

【Abstract】 The structures and electronic properties of Si-H bonds on fresh porous silicon(PS) surface(001) are studied by using ab initio quantum-mechanical calculations based on the density-functional theory and pseudopotential method.The calculations within k space under periodic boundary conditions obtain the following results.Si-H bond length is 0.148 nm,H-Si-H bond angle is 106°.The density of electrons and the atomic populations have been analyzed to study the atomic electronic properties of atoms on PS surface.更多还原