Interaction of iron clusters (Fe_n; n <= 6) with a divacancy in graphene

TL;DR

This study uses ab-initio calculations to explore how small iron clusters interact chemically and magnetically with divacancies in graphene, revealing complex magnetic behaviors and electronic state modifications.

Contribution

It provides new insights into the chemical and magnetic interactions of Fe_n clusters with graphene divacancies, highlighting effects on magnetic moments and structural stability.

Findings

Fe clusters form complex magnetic distributions on graphene

Presence of clusters alters electronic states near Fermi level

Clusters prevent formation of certain defect structures in graphene

Abstract

In this work, we have studied the chemical and magnetic interactions of Fe_n; n <= 6, clusters with a divacancy site in a graphene sheet by ab-initio density functional calculations. Our results show significant chemical interactions between the cluster and graphene. As a result, a complex distribution of magnetic moments appear on the distorted Fe clusters in presence of graphene and results in a lower average magnetic moments compared to the free clusters. The presence of cluster also prevents the formation of 5-8-5 ringed structure known to exhibit in a graphene sheet having a divacancy defect. The clusters induce electronic states primarily of d-character near the Fermi level.