Novel Reconstruction Mechanism for Dangling-Bond Minimization: Combined Method Surface Structure Determination of <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mi>SiC</mi><mo>(</mo><mn>111</mn><mo>)</mo></math></span>- <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mo>(</mo><mn>3</mn><mo>×</mo><mn>3</mn><mo>)</mo></math></span>

U. Starke; J. Schardt; J. Bernhardt; M. Franke; K. Reuter; H. Wedler; K. Heinz; J. Furthmüller; P. Käckell; F. Bechstedt

doi:10.1103/PhysRevLett.80.758

Novel Reconstruction Mechanism for Dangling-Bond Minimization: Combined Method Surface Structure Determination of $SiC (111)$ - $(3 \times 3)$

U. Starke, J. Schardt, J. Bernhardt, M. Franke, K. Reuter, H. Wedler, K. Heinz, J. Furthmüller, P. Käckell, and F. Bechstedt

Phys. Rev. Lett. 80, 758 – Published 26 January 1998

Abstract

The $SiC (111) - (3 \times 3)$ phase was analyzed by scanning tunneling microscopy (STM), low-energy electron diffraction (LEED) holography, density functional theory (DFT), and conventional LEED. A single adatom per unit cell found in STM acts as a beam splitter for the holographic inversion of discrete LEED spot intensities. The resulting 3D image guides the detailed analyses by LEED and DFT which find a Si tetramer on a twisted Si adlayer with cloverlike rings. This twist model with one dangling bond left per unit cell represents a novel $(n \times n)$ -reconstruction mechanism of group-IV (111) surfaces.