Magnetism in carbon nanoscrolls: Quasi-half-metals and half-metals in pristine hydrocarbons
Carbon nanoscrolls, quasi-half-metals, half-metals, graphene, spin-selective, spin filter
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.
Tsinghua University Press
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