First principles study of magnetism in nanographenes

Jiang, Deen; Sumpter, Bobby G.; Dai, Sheng

doi:10.1063/1.2770722

Title: First principles study of magnetism in nanographenes

Journal Article · Sat Sep 01 00:00:00 EDT 2007 · The Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.2770722· OSTI ID:930992

Jiang, Deen ^[1];

^[1];

^[1]

ORNL

Magnetism in nanographenes (also know as polycyclic aromatic hydrocarbons, or PAHs) are studied with first principles density functional calculations. We find that an antiferromagnetic (AFM) phase appears as the PAH reaches a certain size. This AFM phase in PAHs has the same origin as the one in infinitely long zigzag-edged graphene nanoribbons, namely, from the localized electronic state at the zigzag edge. The smallest PAH still having an AFM ground state is identified. With increased length of the zigzag edge, PAHs approach an infinitely long ribbon in terms of (1) the energetic ordering and difference among the AFM, ferromagnetic (FM), and nonmagnetic (NM) phases and (2) the average local magnetic moment at the zigzag edges. These PAHs serve as ideal targets for chemical synthesis of nanographenes that possess magnetic properties. Moreover, our calculations support the interpretation that experimentally observed magnetism in activated carbon fibers originates from the zigzag edges of the nanographenes.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 930992

Journal Information:: The Journal of Chemical Physics, Vol. 127, Issue 12; ISSN 0021-9606

Country of Publication:: United States

Language:: English

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Title: First principles study of magnetism in nanographenes

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