TY  - JOUR
AU  - Lai, Lin
AU  - Lu, Jing
AU  - Wang, Lu
AU  - Luo, Guangfu
AU  - Zhou, Jing
AU  - Qin, Rui
AU  - Chen, Yu
AU  - Li, Hong
AU  - Gao, Zhengxiang
AU  - Li, Guangping
AU  - Mei, Wai Ning
AU  - Maeda, Yutaka
AU  - Akasaka, Takeshi
AU  - Sanvito, Stefano
PY  - 2009
TI  - Magnetism in Carbon Nanoscrolls: Quasi-Half-Metals and Half-Metals in Pristine Hydrocarbons
JO  - Nano Research
SN  - 1998-0124
SP  - 844
EP  - 850
VL  - 2
IS  - 11
AB  - A magnetic ground state is revealed for the first time in zigzag-edged carbon nanoscrolls (ZCNSs) from spin-unrestricted 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.
UR  - https://doi.org/10.1007/s12274-009-9081-0
DO  - 10.1007/s12274-009-9081-0