Nitrogen in graphite and carbon nanotubes: Magnetism and mobility

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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.
Original languageEnglish
Article number205416
Pages (from-to)1-6
Number of pages6
JournalPhysical Review B
Issue number20
Publication statusPublished - 2005
MoE publication typeA1 Journal article-refereed

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