Structure and stability of the Si(331)-(12x1) surface reconstruction

TL;DR

This paper investigates the stability of a proposed silicon surface reconstruction model using first-principles calculations, comparing it with a similar model for a different silicon surface to understand their energetic differences.

Contribution

It introduces a new structural model for Si(331)-(12x1) with silicon pentamers and analyzes its stability through density-functional theory, comparing it to existing models.

Findings

Identifies the lowest energy adatom configuration for the Si(331)-(12x1) surface.

Provides a detailed energetic comparison between Si(331)-(12x1) and Si(110)-(16x2) models.

Supports the proposed structural model with stability analysis.

Abstract

We recently proposed a new structural model for the Si(331)-(12x1) surface reconstruction containing silicon pentamers as elementary structural building blocks. Using first-principles density-functional theory we here investigate the stability of a variety of adatom configurations and determine the lowest energy configuration. We also present a detailed comparison of the energetics between our model for Si(331)-(12x1) and the adatom-tetramer-interstitial model for Si(110)-(16x2), which shares the same structural building blocks.