Research Article

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2009, 2: 844-850

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https://doi.org/10.1007/s12274-009-9081-0

Magnetism in Carbon Nanoscrolls: Quasi-Half-Metals and Half-Metals in Pristine Hydrocarbons

Lin Lai

1, Jing Lu1,2, Lu Wang1, Guangfu Luo1, Jing Zhou1, Rui Qin1, Yu Chen1, Hong Li1, Zhengxiang Gao1, Guangping Li3, Wai Ning Mei2, Yutaka Maeda4,5, Takeshi Akasaka6, and Stefano Sanvito7

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1 State Key Laboratory for Mesoscopic Physics and Department of Physics, Peking University, Beijing 100871, China

2 Department of Physics, University of Nebraska at Omaha, Omaha, Nebraska 68182-0266, USA

3 SICAS Center, Lee Hall, SUNY Oneonta, Oneonta, NY 13820, USA

4 Department of Chemistry, Tokyo Gakugei University, Tokyo 184-8501, Japan

5 PRESTO, Japan Science and Technology Agency, 4-1-8 Honcho Kawagushi, Saitama, Japan

6 Center for Tsukuba Advanced Research Alliance, University of Tsukuba, Ibaraki 305-8577, Japan

7 School of Physics and CRANN, Trinity College, Dublin 2, Ireland


Keywords: Carbon nanoscrolls, quasi-half-metals, half-metals, graphene, spin-selective, spin filter
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  • Abstract
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A magnetic ground state is revealed for the fi rst 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 fi rst 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 fi lter.
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Magnetism in Carbon Nanoscrolls: Quasi-Half-Metals and Half-Metals in Pristine Hydrocarbons. Nano Res. 2009, 2: 844-850 https://doi.org/10.1007/s12274-009-9081-0

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