Ge在Si(100)-2×1表面化学吸附的第一性原理研究  

Chemisorption of Ge on Si(100)-2×1 Surfaces:A First-principles Study

作　　者：陆顺其[1] 王茺[1] 靳映霞[1] 卜琼琼[1] 杨宇[1] 

机构地区：[1]云南大学光电信息材料研究所,昆明650091

出　　处：《人工晶体学报》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

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.

关 键 词：化学吸附 表面吸附能 密度泛函理论 

分 类 号：O78[理学—晶体学]