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physics.chem-ph2007★ 191 cited
First principles study of magnetism in nanographenes
De-en Jiang, Bobby G. Sumpter, Sheng Dai
Magnetism in nanographenes (also know as polycyclic aromatic hydrocarbons, or PAHs) are studied with first principles density functional calculations. We find that an antiferromagn…
physics.chem-ph2007★ 471 cited
The unique chemical reactivity of a graphene nanoribbon's zigzag edge
De-en Jiang, Bobby G. Sumpter, Sheng Dai
The zigzag edge of a graphene nanoribbon possesses a unique electronic state that is near the Fermi level and localized at the edge carbon atoms. We investigate the chemical reacti…