Intermittent diffusion on the reconstructed Si(111) surface
Intermittent diffusion on the reconstructed Si(111) surface
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DOI：
10.1209/epl/i1997-00349-x
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发表时间：
1997-07
期刊：
影响因子：
1.8
通讯作者：
Kyeongjae Cho;E. Kaxiras
中科院分区：
文献类型：
--
作者：
Kyeongjae Cho;E. Kaxiras
采用密度泛函总能赝势方法研究了额外吸附原子在重构Si（111）表面上的扩散.扩散路径的特点是由一个盆地的吸引力，其中的extra-adatom是本地化，直到一个间歇性的跳跃到附近的盆地的吸引力发生。相邻盆之间的能垒为1.12 eV，而盆内的能垒为0.56 eV。我们对稳定和激活构型的理论预测为Si（111）-（7 × 7）表面上额外的硅原子的扫描隧道显微镜图像提供了一个自然的解释，这与文献中提出的简单模型完全不同。
The diffusion of an extra-adatom on reconstructed Si(111) surfaces is investigated using density-functional total-energy pseudopotential calculations. The diffusion path is characterized by a basin of attraction in which the extra-adatom is localized until an intermittent jump to a nearby basin of attraction occurs. The energy barrier between the neighboring basins is 1.12 eV, while the energy barrier within a basin is 0.56 eV. Our theoretical predictions for stable and activated configurations provide a natural explanation for the scanning tunneling microscopy images of an extra silicon atom on the Si(111)-(7 × 7) surface, which is radically different from the simple models proposed in the literature.