THE ENERGETICS OF ADATOMS ON THE SI(100) SURFACE
THE ENERGETICS OF ADATOMS ON THE SI(100) SURFACE
复制标题
DOI：
10.1016/0039-6028(92)91362-f
复制
发表时间：
1992-05-15
期刊：
影响因子：
1.9
通讯作者：
CAR, R
中科院分区：
文献类型：
--
作者：
BROCKS, G;KELLY, PJ;CAR, R
我们展示了如何应用局域密度近似从头计算来研究单个原子在半导体表面的化学吸附。计算了Al、Si和P原子在Si(100)表面上的结合能，并计算了这些原子沿表面扩散的势垒，建立了明显的化学趋势。特别是，我们发现吸附原子的大小对扩散势垒有很大的影响。在最近的一次扫描隧道显微镜研究中，我们直接观察到了硅原子团簇的迁移。根据我们的计算，我们认为这些团簇由二聚体组成，我们发现这些二聚体在Si(100)表面形成了稳定的结构。利用从头算分子动力学模拟方法，建立了多种硅二聚体结构的结合能和几何构型，并研究了热运动的影响。
We show how local density approximation ab initio calculations are applied to study the chemisorption of single adatoms on semiconductor surfaces. The binding energies of Al, Si and P adatoms on the Si(100) surface are calculated, as well as the barriers for diffusion of these atoms along the surface and a clear chemical trend is established. In particular, we find that the size of the adatom has a dramatic effect on the diffusion barriers. In a recent STM study the migration of clusters of Si adatoms has been observed directly. On the basis of our calculations we argue that these clusters consist of dimers, which we find to form stable structures on the Si(100) surface. The binding energy and geometry of a number of Si ad-dimer structures are established, and the effect of thermal motion is investigated by means of ab initio molecular dynamics simulations.