Stekolnikov A A, Furthmüller J, Bechstedt F
Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität, 07743 Jena, Germany.
Phys Rev Lett. 2004 Sep 24;93(13):136104. doi: 10.1103/PhysRevLett.93.136104. Epub 2004 Sep 22.
A variety of reconstruction models is studied for the Si(110)-(16 x 2) surface using first-principles calculations. Assuming appropriate rebonding of edge atoms and surface chains buckled in antiphase, we show that steps along the [112] direction yielding a trench indeed lower the surface energy. We explain the long-range surface reconstruction and develop a geometry model based on steps, adatoms, tetramers, and interstitials. The model is able to explain the stripes of paired pentagons seen obviously in empty-state scanning tunneling microscopy images.
使用第一性原理计算研究了Si(110)-(16×2)表面的多种重构模型。假设边缘原子适当重新键合且表面链反相弯曲，我们表明沿[112]方向产生沟槽的台阶确实降低了表面能。我们解释了长程表面重构，并基于台阶、吸附原子、四聚体和间隙原子建立了一个几何模型。该模型能够解释在空态扫描隧道显微镜图像中明显可见的成对五边形条纹。
