Fe clusters (Fe${}_n$, n=1-6) chemisorbed on vacancy defects in graphene: Stability, spin-dipole moment and magnetic anisotropy

Abstract

In this work, we have studied the chemical and magnetic interactions of Fe${}_n$ ; n=1-6 clusters with vacancy defects (monovacancy to correlated vacancies with six missing C atoms) in a graphene sheet by ab-initio density functional calculations combined with Hubbard U corrections for correlated Fe- d electrons. It is found that the vacancy formation energies are lowered in the presence of Fe, indicating an easier destruction of the graphene sheet. Due to strong chemical interactions between Fe clusters and vacancies, a complex distribution of magnetic moments appear on the distorted Fe clusters which results in reduced averaged magnetic moments compared to the free clusters. In addition to that, we have calculated spin-dipole moments and magnetic anisotropy energies. The calculated spin-dipole moments arising from anisotropic spin density distributions, vary between positive and negative values, yielding increased or decreased effective moments. Depending on the cluster geometry, the easy axis of magnetization of the Fe clusters shows in-plane or out-of-plane behavior.

References in corpus (12)

• Electric Field Effect in Atomically Thin Carbon Films
• The electronic properties of graphene
• Control of graphene's properties by reversible hydrogenation
• Fluorographene: Two Dimensional Counterpart of Teflon
• Nano-Engineering Defect Structures on Graphene
• Electrically tunable quantum anomalous Hall effect in 5d transition-metal adatoms on graphene
• Molecular adsorption in graphene with divacancy defects
• Adatoms and clusters of 3d transition metals on graphene: Electronic and magnetic configurations
• Destruction of graphene by metal adatoms
• Conductivity engineering of graphene by defect formation
• Graphene as a reversible spin manipulator of molecular magnets
• Iron porphyrin molecules on Cu(001): Influence of adlayers and ligands on the magnetic properties

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