The formation of boron sheet at the Ag(111) surface: From clusters, ribbons, to monolayers

TL;DR

This study reveals a new growth mechanism for boron sheets on Ag(111), showing how clusters evolve into monolayers with vacancy patterns, aligning with recent experimental findings.

Contribution

It introduces a novel growth pathway for boron sheets involving clusters and ribbons, emphasizing the role of B-Ag interactions and vacancy arrangements.

Findings

Boron sheet growth from clusters to monolayers is driven by B-Ag interactions.

Simulated STM images with 1/6 vacancies match experimental observations.

Vacancy patterns are energetically favored during nucleation.

Abstract

Boron (B) sheet has been intently studied and various candidates with vacancies have been proposed by theoretical investigations, including the possible growth on metal surface. However, a recent experiment (Science 350, 1513, 2015) reported that the sheet formed on the Ag(111) surface was a buckled triangular lattice without vacancy. Our calculations combined with High-Throughput screening and the first-principles method demonstrate a novel growth mechanism of boron sheet from clusters, ribbons, to monolayers, where the B-Ag interaction is dominant in the nucleation of boron nanostructures. We have found that the simulated STM image of the sheet with 1/6 vacancies in a stripe pattern is in better agreement with the experimental observation, which is energetically favored during the nucleation and growth.