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应用密度泛函理论,构造了具有非对称二聚体结构的Si(100)-2×1重构表面,在系统研究了其表面结构及特性的基础上,计算了Ge在不同吸附位置的表面吸附能,以及吸附前后的表面投影态密度。计算结果表明:Ge原子在基位(pedestal)吸附最稳定。另外,在吸附Ge原子之后,我们得到了一个具有完整对称性的特殊Si原子二聚体结构。此结构中相邻的两个二聚体链互相平行且分别与Si表面平行,每对二聚体Si原子呈对称分布。
Based on the density functional theory (DFT), a Si (100) -2 × 1 reconstructed surface with an asymmetric dimer structure was constructed. Based on the systematic study of its surface structure and properties, Adsorption energy, as well as surface projective density before and after adsorption. The calculated results show that Ge atoms are most stable at the pedestal. In addition, after adsorbing Ge atoms, we get a complete symmetry of the special Si atom dimer structure. In this structure, two adjacent dimer chains are parallel to each other and parallel to the Si surface, respectively, and each pair of dimer Si atoms are symmetrically distributed.