摘要
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。
An asymmetric-dimer Si （100）-2× 1 reconstructional surface was made and its structure and characteristics were studied by using the density function theory. Projected Density of States （PDOS） and energies of adsorption systems of a Ge atom on different sites were calculated. It was found that the adsorbed Ge atoms were more favorable on pedestal than on any other sites on Si（100）-2 ×1 surface, in addition, a structure of symmetric-dimer Si（100）-2 × 1 was achieved. Furthermore, a special symmetric- dimer Si structure was got after Ge atom was adsorbed. In this structure, adjacent dimer chains were in parallel with each other and parallel with the surface of Si respectively. Each pair of the Si atoms distributed symmetrically.
出处
《人工晶体学报》
EI
CAS
CSCD
北大核心
2012年第4期1037-1042,共6页
Journal of Synthetic Crystals
基金
国家自然科学基金(10964016
10990103)
云南省自然基金重点(2008CC012)
教育部科学技术研究重点(210207)资助的项目
关键词
化学吸附
表面吸附能
密度泛函理论
chemisorption
surface adsorption energy
density functional theory
