English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

In this work, we have studied the chemical and magnetic interactions ofFe$_n$ ; n=1-6 clusters with vacancy defects (monovacancy to correlatedvacancies with six missing C atoms) in a graphene sheet by ab-initio densityfunctional calculations combined with Hubbard U corrections for correlated Fe-d electrons. It is found that the vacancy formation energies are lowered in thepresence of Fe, indicating an easier destruction of the graphene sheet. Due tostrong chemical interactions between Fe clusters and vacancies, a complexdistribution of magnetic moments appear on the distorted Fe clusters whichresults in reduced averaged magnetic moments compared to the free clusters. Inaddition to that, we have calculated spin-dipole moments and magneticanisotropy energies. The calculated spin-dipole moments arising fromanisotropic spin density distributions, vary between positive and negativevalues, yielding increased or decreased effective moments. Depending on thecluster geometry, the easy axis of magnetization of the Fe clusters showsin-plane or out-of-plane behavior.

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