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

Handle URI:
http://hdl.handle.net/10754/552795
Title:
Fen (n=1–6) clusters chemisorbed on vacancy defects in graphene: Stability, spin-dipole moment, and magnetic anisotropy
Authors:
Haldar, Soumyajyoti; Pujari, Bhalchandra S.; Bhandary, Sumanta; Cossu, Fabrizio; Eriksson, Olle; Kanhere, Dilip G.; Sanyal, Biplab
Abstract:
In this work, we have studied the chemical and magnetic interactions of Fen (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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Fen (n=1–6) clusters chemisorbed on vacancy defects in graphene: Stability, spin-dipole moment, and magnetic anisotropy, 2014, 89 (20) Physical Review B
Journal:
Physical Review B
Issue Date:
9-May-2014
DOI:
10.1103/PhysRevB.89.205411
Type:
Article
ISSN:
1098-0121; 1550-235X
Additional Links:
http://link.aps.org/doi/10.1103/PhysRevB.89.205411; http://arxiv.org/abs/1404.6641
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorHaldar, Soumyajyotien
dc.contributor.authorPujari, Bhalchandra S.en
dc.contributor.authorBhandary, Sumantaen
dc.contributor.authorCossu, Fabrizioen
dc.contributor.authorEriksson, Olleen
dc.contributor.authorKanhere, Dilip G.en
dc.contributor.authorSanyal, Biplaben
dc.date.accessioned2015-05-14T08:28:37Zen
dc.date.available2015-05-14T08:28:37Zen
dc.date.issued2014-05-09en
dc.identifier.citationFen (n=1–6) clusters chemisorbed on vacancy defects in graphene: Stability, spin-dipole moment, and magnetic anisotropy, 2014, 89 (20) Physical Review Ben
dc.identifier.issn1098-0121en
dc.identifier.issn1550-235Xen
dc.identifier.doi10.1103/PhysRevB.89.205411en
dc.identifier.urihttp://hdl.handle.net/10754/552795en
dc.description.abstractIn this work, we have studied the chemical and magnetic interactions of Fen (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.en
dc.relation.urlhttp://link.aps.org/doi/10.1103/PhysRevB.89.205411en
dc.relation.urlhttp://arxiv.org/abs/1404.6641en
dc.rightsArchived with thanks to Physical Review Ben
dc.titleFen (n=1–6) clusters chemisorbed on vacancy defects in graphene: Stability, spin-dipole moment, and magnetic anisotropyen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalPhysical Review Ben
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionDivision of Materials Theory, Department of Physics and Astronomy, Uppsala University, Box-516, SE 75120, Swedenen
dc.contributor.institutionCentre for Modeling and Simulation, University of Pune, Pune-411007, Indiaen
dc.identifier.arxividarXiv:1404.6641en
kaust.authorCossu, Fabrizioen
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