Coalescence of Carbon Atoms on Cu (111) Surface: Emergence of a Stable Bridging-Metal Structure Motif

TL;DR

This paper investigates how carbon atoms coalesce on Cu (111) surfaces, revealing a new stable bridging-metal structure that influences coalescence dynamics, supported by first-principles simulations and a theoretical model.

Contribution

It uncovers a novel bridging-metal structure motif during carbon atom coalescence on Cu (111) and proposes a theoretical model to describe related surface chemistries.

Findings

Identification of a stable bridging-metal structure motif.

The motif results from a balance between Cu-C and Cu-Cu interactions.

A simple theoretical model accurately describes various surface chemistries.

Abstract

By combining first principles transition state location and molecular dynamics simulation, we unambiguously identify a carbon atom approaching induced bridging metal structure formation on Cu (111) surface, which strongly modify the carbon atom coalescence dynamics. The emergence of this new structural motif turns out to be a result of the subtle balance between Cu-C and Cu-Cu interactions. Based on this picture, a simple theoretical model is proposed, which describes a variety of surface chemistries very well.