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Research Article | Open Access

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

Lin Lai1, 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, Stefano Sanvito7
State Key Laboratory for Mesoscopic Physics and Department of Physics Peking UniversityBeijing 100871 China
Department of Physics University of Nebraska at OmahaOmaha, Nebraska 68182-0266 USA
SICAS Center Lee Hall SUNY OneontaOneonta, NY 13820 USA
Department of Chemistry Tokyo Gakugei UniversityTokyo 184-8501 Japan
PRESTO Japan Science and Technology Agency4-1-8 Honcho Kawagushi, Saitama Japan
Center for Tsukuba Advanced Research Alliance University of TsukubaIbaraki 305-8577 Japan
School of Physics and CRANN Trinity CollegeDublin 2 Ireland
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Abstract

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.

Keywords

Carbon nanoscrollsquasi-half-metalshalf-metalsgraphenespin-selectivespin filter

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References

1

Geim, A. K.; Novoselov, K. S. The rise of graphene. Nat. Mater. 2007, 6, 183–191.

Crossref Google Scholar
2

Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Katsnelson, M. I.; Grigorieva, I. V.; Dubonos, S. V.; Firsov, A. A. Two-dimensional gas of massless Dirac fermions in graphene. Nature 2005, 438, 197–200.

Crossref Google Scholar
3

Avouris, P.; Chen, Z. H.; Perebeinos, V. Carbon-based electronics. Nat. Nanotechnol. 2007, 2, 605–615.

Crossref Google Scholar
4

Son, Y. W.; Cohen, M. L.; Louie, S. G. Energy gaps in graphene nanoribbons. Phys. Rev. Lett. 2006, 97, 216803.

Crossref Google Scholar
5

Li, X. L.; Wang, X. R.; Zhang, L.; Lee, S. W.; Dai, H. J. Chemically derived, ultrasmooth graphene nanoribbon semiconductors. Science 2008, 319, 1229–1232.

Crossref Google Scholar
6

Barone, V.; Hod, O.; Scuseria, G. E. Electronic structure and stability of semiconducting graphene nanoribbons. Nano Lett. 2006, 6, 2748–2754.

Crossref Google Scholar
7

Han, M. Y.; Ozyilmaz, B.; Zhang, Y. B.; Kim, P. Energy band-gap engineering of graphene nanoribbons. Phys. Rev. Lett. 2007, 98, 206805.

Crossref Google Scholar
8

Hod, O.; Barone, V.; Peralta, J. E.; Scuseria, G. E. Enhanced half-metallicity in edge-oxidized zigzag graphene nanoribbons. Nano Lett. 2007, 7, 2295–2299.

Crossref Google Scholar
9

Kan, E. J.; Li, Z. Y.; Yang, J. L.; Hou, J. G. Half-metallicity in edge-modified zigzag graphene nanoribbons. J. Am. Chem. Soc. 2008, 130, 4224–4225.

Crossref Google Scholar
10

Yang, L.; Park, C. H.; Son, Y. W.; Cohen, M. L.; Louie, S. G. Quasiparticle energies and band gaps in graphene nanoribbons. Phys. Rev. Lett. 2007, 99, 186801.

Crossref Google Scholar
11

Son, Y. W.; Cohen, M. L.; Louie, S. G. Half-metallic graphene nanoribbons. Nature 2006, 444, 347–349.

Crossref Google Scholar
12

Viculis, L. M.; Mack, J. J.; Kaner, R. B. A chemical route to carbon nanoscrolls. Science 2003, 299, 1361.

Crossref Google Scholar
13

Roy, D.; Angeles-Tactay, E.; Brown, R. J. C.; Spencer, S. J.; Fry, T.; Dunton, T. A.; Young, T.; Milton, M. J. T, Synthesis and raman spectroscopic characterisation of carbon nanoscrolls. Chem. Phys. Lett. 2008, 465, 254–257.

Crossref Google Scholar
14

Savoskin, M. V.; Mochalin, V. N.; Yaroshenko, A. P.; Lazareva, N. I.; Konstantinova, T. E.; Barsukov, I. V.; Prokofiev, I. G. Carbon nanoscrolls produced from acceptor-type graphite intercalation compounds. Carbon 2007, 45, 2797–2800.

Crossref Google Scholar
15

Xie, X.; Ju, L.; Feng, X. F.; Sun, Y. H.; Zhou, R. F.; Liu, K.; Fan, S. S.; Li, Q. Q.; Jiang, K. L. Controlled fabrication of high-quality carbon nanoscrolls from monolayer graphene. Nano Lett. 2009, 9, 2565–2570.

Crossref Google Scholar
16

Chen, Y.; Lu, J.; Gao, Z. X. Structural and electronic study of nanoscrolls rolled up by a single graphene sheet. J. Phys. Chem. C 2007, 111, 1625–1630.

Crossref Google Scholar
17

Braga, S. F.; Coluci, V. R.; Baughman, R. H.; Galvao, D. S. Hydrogen storage in carbon nanoscrolls: An atomistic molecular dynamics study. Chem. Phys. Lett. 2007, 441, 78–82.

Crossref Google Scholar
18

Braga, S. F.; Coluci, V. R.; Legoas, S. B.; Giro, R.; Galva, D. S.; Baughman, R. H. Structure and dynamics of carbon nanoscrolls. Nano Lett. 2004, 4, 881–884.

Crossref Google Scholar
19

Coluci, V. R.; Braga, S. F.; Baughman, R. H.; Galvao, D. S. Prediction of the hydrogen storage capacity of carbon nanoscrolls. Phys. Rev. B 2007, 75, 125404.

Crossref Google Scholar
20

Mpourmpakis, G.; Tylianakis, E.; Froudakis, G. E. Carbon nanoscrolls: A promising material for hydrogen storage. Nano Lett. 2007, 7, 1893–1897.

Crossref Google Scholar
21

Pan, H.; Feng, Y. P.; Lin, J. Y. Ab initio study of electronic and optical properties of multiwall carbon nanotube structures made up of a single rolled-up graphite sheet. Phys. Rev. B 2005, 72, 085415.

Crossref Google Scholar
22

Ordejon, P.; Artacho, E.; Soler, J. M. Self-consistent order-N density-functional calculations for very large systems. Phys. Rev. B 1996, 53, R10441–R10444.

Crossref Google Scholar
23

Soler, J. M.; Artacho, E.; Gale, J. D.; Garcia, A.; Junquera, J.; Ordejon, P.; Sanchez-Portal, D. The SIESTA method for ab initio order-N materials simulation. J. Phys. : Condens. Mat. 2002, 14, 2745–2779.

Crossref Google Scholar
24

Troullier, N.; Martins, J. L. Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B 1991, 43, 1993–2006.

Crossref Google Scholar
25

Monkhorst, H. J.; Pack, J. D. Special points for Brillouin-zone integrations. Phys. Rev. B 1976, 13, 5188–5192.

Crossref Google Scholar
26

Rocha, A. R.; Garcia-Suarez, V. M.; Bailey, S.; Lambert, C.; Ferrer, J.; Sanvito, S. Spin and molecular electronics in atomically generated orbital landscapes. Phys. Rev. B 2006, 73, 085414.

Crossref Google Scholar
27

Rocha, A. R.; Garcia-Suarez, V. M.; Bailey, S. W.; Lambert, C. J.; Ferrer, J.; Sanvito, S. Towards molecular spintronics. Nat. Mater. 2005, 4, 335–339.

Crossref Google Scholar
28

Martins, T. B.; da Silva, A. J. R.; Miwa, R. H.; Fazzio, A. σ- and π-defects at graphene nanoribbon edges: Building spin filters. Nano Lett. 2008, 8, 2293–2298.

Crossref Google Scholar
29

Gunlycke, D.; Areshkin, D. A.; Li, J. W.; Mintmire, J. W.; White, C. T. Graphene nanostrip digital memory device. Nano Lett. 2007, 7, 3608–3611.

Crossref Google Scholar
30

Enoki, T.; Kobayashi, Y. Magnetic nanographite: An approach to molecular magnetism. J. Mater. Chem. 2005, 15, 3999–4002.

Crossref Google Scholar
31

Enoki, T.; Takai, K. Unconventional electronic and magnetic functions of nanographene-based host–guest systems. Dalton Trans. 2008, 3773–3781.

Crossref Google Scholar
Nano Research
Volume 2 Issue 11,
November 2009
Pages 844-850
DOI: 10.1007/s12274-009-9081-0
Cite this article:
Lai L, Lu J, Wang L, et al. Magnetism in Carbon Nanoscrolls: Quasi-Half-Metals and Half-Metals in Pristine Hydrocarbons. Nano Research, 2009, 2(11): 844-850. https://doi.org/10.1007/s12274-009-9081-0
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Inner radius (r), overlap length (l), relative total energy per edge atom between the ferromagnetic (EFM), antiferromagnetic (EAFM), nonmagnetic states (ENM), and spin-selective band gap in the ground state of the ZCNSs

ZCNSr (Å)l (Å)EAFM – ENM(meV)EFM – ENM(meV)EAFM – EFM(meV)Egsmaller (eV)Eglarger (eV)
a Quasi-half-metal. b Half-metal.
(12, 2)2.64.3−10.1−3.9−6.20.190.46
(20, 2)5.54.3−185.6−182.4−3.20.050.25
(32, 5)8.09.3−42.8−40.5−2.30.110.28
(40, 5)11.09.3−13.4−7.4−6.00.300.31
(48, 7)a12.815.7−90.6−88.6−2.00.010.19
(56, 13)13.124.9−20.6−21.10.5MetallicMetallic
(56, 8)15.017.1−19.2−16.3−2.90.040.10
(56, 3)b17.07.1−13.1−3.9−9.2Semimetallic0.05
(56, 2)17.54.3−2.40.7−3.1SemimetallicSemimetallic
(60, 20)11.242.7−18.9−17.8−1.1SemimetallicSemimetallic
(60, 16)13.134.2−19.4−19.2−0.20.010.02
(60, 12)15.025.6−18.5−18.2−0.30.080.10
(60, 7)17.114.9−17.1−15.3−1.80.100.15
(60, 2)19.04.3−15.1−15.20.1MetallicMetallic