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Dr. Jianhua Wu and Dr. Frank Hagelberg Impact of Tube Curvature on the Ground-State Magnetism of Axially Confined Single-Walled Carbon Nanotubes of the Zigzag-Type ChemPhysChem 14

Article first published online: 15 APR 2013 | DOI: 10.1002/cphc.201201074

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Magnetic carbon nanostructures are explored by density functional theory calculations on axially confined, single-walled carbon nanotubes (SWCNTs) of the (n,0)-type with n=5–24. For SWCNTs with n≥7, antiferromagnetic (AFM) order is favored energetically over ferromagnetic (FM) order for all lengths L investigated, whereas for n=5, 6 the magnetic phase varies with tube length (see picture).

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