First-principles theory of Si(110)-(16 × 2) surface reconstruction for unveiling origin of pentagonal scanning tunneling microscopy images

• DOI: 10.7567/apex.9.035501
• Publication Date: 2016-02-02T10:13:41Z
• Authors: Takahiro Yamasaki; Koichi Kato; Tsuyoshi Uda; Takenori Yamamoto; Takahisa Ohno
• Keywords: Zigzag; Tetragonal crystal system; Surface reconstruction

Abstract The origin of the scanning tunneling microscopy (STM) zigzag chain structures composed pairs pentagons on Si(110)-(16 × 2) surface is unveiled through first-principles calculation method. Stable Si(110) structures, both flat and stepped surfaces, have been discovered. energy gain stable step structure larger than those previously proposed models by 5.0 eV/(16 cell or more. consists buckled tetramers, heptagonal rings, tetragonal threefold-coordinated Si atoms, but no pentagonal rings. It reproduces experimental STM images only when frequent flip-floppings tetramers at room temperature are considered.