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Magnetism in carbon nanoscrolls: Quasi-half-metals and half-metals in pristine hydrocarbons

Lai, Lin and Lu, Jing and Wang, Lu and Luo, Guangfu and Zhou, Jing and Qin, Rui and Chen, Yu and Li, Hong and Gao, Zhengxiang and Li, Guangping and Mei, Wai Ning and Maeda, Yutaka and Akasaka, Takeshi and Sanvito, Stefano (2009) Magnetism in carbon nanoscrolls: Quasi-half-metals and half-metals in pristine hydrocarbons. Nano Research, 2 (11). pp. 844-850. ISSN 1998-0124 (print version) ISSN: 1998-0000 (electronic version)

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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.

Item Type:Article
Subjects:Physical Science > Nanomagnetics
Material Science > Nanochemistry
ID Code:7811
Deposited By:M T V
Deposited On:30 Nov 2009 16:14
Last Modified:30 Nov 2009 16:14

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