Article Title
Magnetism in carbon nanoscrolls: Quasi-half-metals and half-metals in pristine hydrocarbons
Authors
Lin Lai, State Key Laboratory for Mesoscopic Physics and Department of Physics, Peking University, Beijing 100871, China
Jing Lu, State Key Laboratory for Mesoscopic Physics and Department of Physics, Peking University, Beijing 100871, China
Department of Physics, University of Nebraska at Omaha, Omaha, Nebraska 68182-0266, USA
Lu Wang, State Key Laboratory for Mesoscopic Physics and Department of Physics, Peking University, Beijing 100871, China
Guangfu Luo, State Key Laboratory for Mesoscopic Physics and Department of Physics, Peking University, Beijing 100871, China
Jing Zhou, State Key Laboratory for Mesoscopic Physics and Department of Physics, Peking University, Beijing 100871, China
Rui Qin, State Key Laboratory for Mesoscopic Physics and Department of Physics, Peking University, Beijing 100871, China
Yu Chen, State Key Laboratory for Mesoscopic Physics and Department of Physics, Peking University, Beijing 100871, China
Hong Li, State Key Laboratory for Mesoscopic Physics and Department of Physics, Peking University, Beijing 100871, China
Zhengxiang Gao, State Key Laboratory for Mesoscopic Physics and Department of Physics, Peking University, Beijing 100871, China
Guangping Li, SICAS Center, Lee Hall, SUNY Oneonta, Oneonta, NY 13820, USA
Wai Ning Mei, Department of Physics, University of Nebraska at Omaha, Omaha, Nebraska 68182-0266, USA
Yutaka Maeda, Department of Chemistry, Tokyo Gakugei University, Tokyo 184-8501, Japan
PRESTO, Japan Science and Technology Agency, 4-1-8 Honcho Kawagushi, Saitama, Japan
Takeshi Akasaka, Center for Tsukuba Advanced Research Alliance, University of Tsukuba, Ibaraki 305-8577, Japan
Stefano Sanvito, School of Physics and CRANN, Trinity College, Dublin 2, Ireland
Keywords
Carbon nanoscrolls, quasi-half-metals, half-metals, graphene, spin-selective, spin filter
Abstract
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.
Graphical Abstract
Publisher
Tsinghua University Press
Recommended Citation
Lin Lai,Jing Lu,Lu Wang,Guangfu Luo,Jing Zhou,Rui Qin,Yu Chen,Hong Li,Zhengxiang Gao,Guangping Li,Wai Ning Mei,Yutaka Maeda,Takeshi Akasaka,Stefano Sanvito, Magnetism in carbon nanoscrolls: Quasi-half-metals and half-metals in pristine hydrocarbons. NanoRes.2009, 2: 844-850
