Magnetism in carbon nanoscrolls: Quasi-half-metals and half-metals in pristine hydrocarbons
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A magnetic ground state is revealed for the first time in zigzag-edged carbon nanoscrolls (ZCNSs) from spinunrestricted density functional theory calculations. Unlike their flat counterpart—zigzag-edged carbon nanoribbons, which are semiconductors with spin-degenerate electronic structure—ZCNSs show a variety of magnetic configurations, namely spin-selective semiconductors, metals, semimetals, quasi-half-metals, and half-metals. To the best of our knowledge, this is the first discovery of quasi-half-metals and half-metals in a pure hydrocarbon without resort to an external electric field. In addition, we calculated the spin-dependent transportation of the semiconducting ZCNSs with 12 and 20 zigzag chains, and found that they are 13% and 17% at the Fermi level, respectively, suggesting that ZCNS can be an effective spin filter.
KeywordsCarbon nanoscrolls quasi-half-metals half-metals graphene spin-selective spin filter
- Coluci, V. R.; Braga, S. F.; Baughman, R. H.; Galvao, D. S. Prediction of the hydrogen storage capacity of carbon nanoscrolls. Phys. Rev. B 2007, 75, 125–404.Google Scholar
- Enoki, T.; Takai, K. Unconventional electronic and magnetic functions of nanographene-based host-guest systems. Dalton Trans. 2008, 3773–3781.Google Scholar