The microscopic structure of the high-index $\mathrm{Si}\left(331\right)-(12\times 1)$ surface is investigated combining scanning tunneling microscopy with ab initio calculations. We present a structural model of the Si(331) surface, employing a reconstruction element composed of six pentagons integrated to the structure of the adjacent pentamer with an interstitial atom. We demonstrate that appropriately arranged additional pentagons significantly lower the surface energy of the high-index surface. The model predicts the existence of multiple Si(331) buckled configurations with similar energies.

• Received 19 August 2016

DOI:https://doi.org/10.1103/PhysRevB.95.041412