Rotational Reconstruction of Sapphire (0001)

TL;DR

This study uses energy minimization simulations to analyze the atomic structure of the rotationally reconstructed sapphire (0001) surface, revealing a high-temperature phase with ordered Al adatoms forming a hexagonal pattern.

Contribution

It introduces a simulation approach combining semi-empirical potentials and charge transfer corrections to model sapphire surface reconstruction.

Findings

The reconstructed structure is a frozen high-temperature phase.

A hexagonal domain pattern separated by domain walls was observed.

Al adatoms are ordered in domains and disordered at domain walls.

Abstract

The structure of the $(\sqrt{31}\times \sqrt{31})R\pm9^\circ$ reconstructed phase on sapphire (0001) surface is investigated by means of a simulation based on the energy minimization. The interaction between Al adatoms is described with the semi-empirical many-body Sutton-Chen potential, corrected for the charge transfer between the metallic overlayer and the substrate. The interactions between the Al adatoms and sapphire substrate are described with a simple three-dimensional potential field which has the hexagonal periodicity of sapphire surface. Our energy analysis gave evidence that the structure which is observed at room temperature is in fact a frozen high-temperature structure. In accordance with the X-ray scattering, a hexagonal domain pattern separated by domain walls has been found. The Al adatoms, distributed in two monolayers, are ordered and isomorphic to metallic Al(111) in the domains and disordered in the domain walls. The main reason for the rotational reconstruction is the lattice misfit between the metallic Al and sapphire.