A first-principles study on magnetic coupling between carbon adatoms on graphene

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© 2010 IOP Publishing. This is the accepted version of the following article: Gerber, Iann C. & Krasheninnikov, Arkady V. & Foster, Adam S. & Nieminen, Risto M. 2010. A first-principles study on magnetic coupling between carbon adatoms on graphene. New Journal of Physics. Volume 12, Issue 11. 113021/1-14. ISSN 1367-2630 (printed). DOI: 10.1088/1367-2630/12/11/113021, which has been published in final form at http://iopscience.iop.org/1367-2630/12/11/113021. This work is distributed under the Creative Commons Attribution 3.0 License (https://creativecommons.org/licenses/by/3.0/).

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Journal Title

Journal ISSN

Volume Title

School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Date

2010

Major/Subject

Mcode

Degree programme

Language

en

Pages

113021/1-14

Series

New Journal of Physics, Volume 12, Issue 11

Abstract

The weak ferromagnetism reported for graphite and related carbon nanostructures is frequently related to the magnetic coupling of point defects such as vacancies or hydrogen adatoms that interact with only one sublattice in the bipartite graphene lattice. In this paper, using density functional theory calculations we study the magnetic coupling between point defects, such as carbon adatoms, which form bonds with atoms located on both sublattices. We show that there is ferromagnetic coupling for small separations between the adatoms. Further, we demonstrate that it is energetically favorable for C adatoms to agglomerate. Our results indicate that the magnetism induced in graphite by irradiation can be explained as being due to the existence of adatom agglomerations and small graphene flakes formed from isolated adatoms rather than uniformly distributed point defects.

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Keywords

graphene, ferromagnetic coupling

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Citation

Gerber, Iann C. & Krasheninnikov, Arkady V. & Foster, Adam S. & Nieminen, Risto M. 2010. A first-principles study on magnetic coupling between carbon adatoms on graphene. New Journal of Physics. Volume 12, Issue 11. 113021/1-14. ISSN 1367-2630 (printed). DOI: 10.1088/1367-2630/12/11/113021