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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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2010
Major/Subject
Mcode
Degree programme
Language
en
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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.Description
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