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Configuration-dependent electronic and magnetic properties of graphene monolayers and nanoribbons functionalized with aryl groups
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See supplementary material at http://dx.doi.org/10.1063/1.4862821
for structures of all possible M2AA
configurations; corresponding DOS and spin density distribution for M2AA
configurations; spin density distribution for single methoxyphenyl group functionalized 6 × 10 and 7 × 10 zigzag GNRs; and spin density distribution for methoxyphenyl group dimer functionalized 6 × 10 and 7 × 10 zigzag GNRs. [Supplementary Material]
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Graphene monolayers functionalized with aryl groups exhibit configuration-dependent electronic and magnetic properties. The aryl groups were adsorbed in pairs of neighboring atoms in the same sublattice A (different sublattices) of graphene monolayers, denoted as the M2 AA (M2 AB) configuration. The M2 AA configuration behaved as a ferromagnetic semiconductor. The band gaps for the majority and minority bands were 1.1 eV and 1.2 eV, respectively. The M2 AB configuration behaved as a nonmagnetic semiconductor with a band gap of 0.8 eV. Each aryl group could induce 1 Bohr magneton (μ B) into the molecule-graphene system. Armchair graphene nanoribbons (GNRs) exhibited the same configuration-dependent magnetic properties as the graphene monolayers. The net spin of the functionalized zigzag GNRs was mainly localized on the edges demonstrating an adsorption site-dependent magnetism. For the zigzag GNRs, both the M2 AA and M2 AB configurations possibly had a magnetic moment. Each aryl group could induce 1.5–3.5 μ B into the molecule-graphene system. There was a metal-to-insulator transition after adsorption of the aryl groups for the zigzag GNRs.
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