Theory of the "honeycomb chain-channel" reconstruction of Si(111)3x1

TL;DR

This paper uses first-principles calculations to validate a structural model for Ag/Si(111)3x1, showing it is energetically favorable and matches experimental electronic data, revealing a unique Si double bond formation.

Contribution

It introduces a new energetically favorable structural model for Ag/Si(111)3x1 based on first-principles calculations and experimental data comparison.

Findings

The proposed model is more energetically stable than previous models.

Electronic properties match experimental ARPES and STM data.

A unique Si double bond is identified in the surface layer.

Abstract

First-principles electronic-structure methods are used to study a structural model for Ag/Si(111)3x1 recently proposed on the basis of transmission electron diffraction data. The fully relaxed geometry for this model is far more energetically favorable than any previously proposed, partly due to the unusual formation of a Si double bond in the surface layer. The calculated electronic properties of this model are in complete agreement with data from angle-resolved photoemission and scanning tunneling microscopy.