Orientation-dependent binding energy of graphene on palladium

TL;DR

This study uses density functional theory to show that the orientation of graphene on palladium significantly influences its binding energy, transitioning between physisorption and chemisorption, and identifies specific atomic clusters responsible for bonding.

Contribution

It reveals how graphene's orientation affects its binding strength on Pd(111) and identifies atomic clusters responsible for local bonding, offering insights for property control.

Findings

Binding energy varies with graphene orientation.

A specific four-atom carbon cluster governs local bonding.

Orientation influences interfacial charge transfer.

Abstract

Using density functional theory calculations, we show that the binding strength of a graphene monolayer on Pd(111) can vary between physisorption and chemisorption depending on its orientation. By studying the interfacial charge transfer, we have identified a specific four-atom carbon cluster that is responsible for the local bonding of graphene to Pd(111). The areal density of such clusters varies with the in-plane orientation of graphene, causing the binding energy to change accordingly. Similar investigations can also apply to other metal substrates, and suggests that physical, chemical, and mechanical properties of graphene may be controlled by changing its orientation.