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

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.

preprint2010arXivOpen access
Bhalchandra S. PujariDilip G. KanhereBiplab Sanyal
cond-mat.mes-hallcond-mat.mtrl-sci
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Bhalchandra S. PujariDilip G. KanhereBiplab Sanyal

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