Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 12, Issue 41, Pages 13699-13706Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c003524f
Keywords
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Funding
- MOE [T206B3210RS]
- National Natural Science Foundation of China [10974119]
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Density functional theory calculations are performed to explore vacancy-induced magnetism in graphene. The hydrogen saturation not only stabilizes the vacancy structure but also induces distinct magnetic coupling depending on the defect distribution: weak magnetic coupling between defects on different sublattices and strong coupling between defects on the same sublattice. Ferromagnetic ordering has to be accompanied with a semiconducting property. The interaction integral J between defective spins decreases linearly with the increase of the distance between them. Based on the 2D Ising model and Monte Carlo simulations, the possible highest Curie temperature T-c of defective graphene is predicted to be lower than 500 K.
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