Formation of Atomic Carbon Chains from Graphene Nanoribbons

TL;DR

This paper investigates how one-dimensional atomic carbon chains can be formed from graphene nanoribbons using ab initio molecular dynamics, identifying key conditions and atomic configurations necessary for chain formation.

Contribution

It reveals the specific atomic edge structures and defect conditions that enable the formation of linear carbon chains from graphene nanoribbons.

Findings

Edge dimers are necessary for chain formation.

Stone-Wales defects can lead to longer chains.

Chains exhibit single and triple bonds characteristic of polyynes.

Abstract

The formation of one-dimensional carbon chains from graphene nanoribbons is investigated using it ab initio molecular dynamics. We show under what conditions it is possible to obtain a linear atomic chain via pulling of the graphene nanoribbons. The presence of dimers composed of two-coordinated carbon atoms at the edge of the ribbons is necessary for the formation of the linear chains, otherwise there is simply the full rupture of the structure. The presence of Stone-Wales defects close to these dimers may lead to the formation of longer chains. The local atomic configuration of the suspended atoms indicates the formation of single and triple bonds, which is a characteristic of polyynes.