Reconstruction of the second layer of Ag on Pt(111)

TL;DR

This paper presents a theoretical analysis of Ag monolayer reconstruction on Pt(111), using a Frenkel-Kontorova model and quantum annealing, aligning with experimental STM observations.

Contribution

It introduces a novel theoretical model combining DFT-derived parameters with quantum annealing to explain Ag layer reconstructions on Pt(111).

Findings

Striped pattern is metastable, transforming into a triangular reconstruction.

Model results agree with STM experimental observations.

Identifies the true energy minimum for the reconstructed structures.

Abstract

The reconstruction of an Ag monolayer on Ag/Pt(111) is analyzed theoretically, employing a vertically extended Frenkel-Kontorova model whose parameters are derived from density functional theory. Energy minimization is carried out using simulated quantum annealing techniques. Our results are compatible with the STM experiments, where a striped pattern is initially found which transforms into a triangular reconstruction upon annealing. In our model we recognize the first structure as a metastable state, while the second one is the true energy minimum.