Nitrogen in graphite and carbon nanotubes: Magnetism and mobility
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© 2005 American Physical Society (APS). This is the accepted version of the following article: Ma, Yuchen & Foster, A. S. & Krasheninnikov, A. V. & Nieminen, Risto M. 2005. Nitrogen in graphite and carbon nanotubes: Magnetism and mobility. Physical Review B. Volume 72, Issue 20. 205416/1-6. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.72.205416, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.72.205416.
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School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2005
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Mcode
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Language
en
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205416/1-6
Series
Physical Review B, Volume 72, Issue 20
Abstract
We use ab initio methods to study the atomic, electronic, and magnetic structure of nitrogen impurities in graphite and carbon nanotubes. We show that the probable configurations for the N impurity atoms are bridgelike adatoms on graphene sheets/nanotubes, substitutional sites and intercalated N2 molecules. We further calculate the migration energy barrier for an N adatom on the graphite surface and the activation energy for the coalescence of two N adatoms into a molecule, which are 1.1eV and 0.8eV, respectively. We also find that the N adatom has a magnetic moment of 0.6μB and that substitutional N enhances the magnetism of C adatoms on graphite and nanotubes, acting as a general promoter of magnetism in carbon systems.Description
Keywords
nitrogen impurities, graphite, carbon nanotubes
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Citation
Ma, Yuchen & Foster, A. S. & Krasheninnikov, A. V. & Nieminen, Risto M. 2005. Nitrogen in graphite and carbon nanotubes: Magnetism and mobility. Physical Review B. Volume 72, Issue 20. 205416/1-6. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.72.205416.
