Metal adatoms on graphene and hexagonal boron nitride: Towards the rational design of self-assembly templates

TL;DR

This study uses first-principles calculations to analyze metal adatoms on corrugated graphene and h-BN, identifying optimal templates for nanoparticle self-assembly based on electronic interactions and substrate effects.

Contribution

It provides a detailed understanding of adatom binding and diffusion on corrugated 2D materials, guiding the design of templates for nanoparticle self-assembly.

Findings

Corrugated graphene with strong metal interactions is ideal for regular nanoparticle arrays.

Charge transfer and covalent bonding influence adatom behavior.

Electronic effects of substrates significantly impact template suitability.

Abstract

Periodically corrugated epitaxial graphene and hexagonal boron nitride (h-BN) on metallic substrates are considered as perspective templates for the self-assembly of nanoparticles arrays. By using first-principles calculations, we determine binding energies and diffusion activation barriers of metal adatoms on graphene and h-BN. The observed chemical trends can be understood in terms of the interplay between charge transfer and covalent bonding involving the adatom d electrons. We further investigate the electronic effects of the metallic substrate and find that periodically corrugated templates based on graphene in combination with strong interactions at the metal/graphene interface are the most suitable for the self-assembly of highly regular nanoparticle arrays.