DOI: 10.1063/1.2905215. Electronic and magnetic properties of armchair and zigzag graphene nanoribbons

Electronic and magnetic properties of armchair and zigzag graphene nanoribbons

10.1063/1.2905215

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The electronic properties, band gap, and ionization potential of zigzag and armchair graphene nanoribbons are calculated as a function of the number of carbon atoms in the ribbon employing density functional theory at the B3LYP∕6-31G* level. In armchair ribbons, the ionization potential and band gap show a gradual decrease with length. For zigzag ribbons, the dependence of the band gap and ionization potential on ribbon length is different depending on whether the ribbon has an unpaired electron or not. It is also found that boron and nitrogen zigzag and armchair doped graphene nanoribbons have a triplet ground state and could be ferromagnetic.

Bibliography

Owens, F. J. (2008). Electronic and magnetic properties of armchair and zigzag graphene nanoribbons. The Journal of Chemical Physics, 128(19).

Authors 1

Frank J. Owens (first)

References 14 Referenced 68

10.1021/ar010152e / Acc. Chem. Res. (2002)
10.1103/PhysRevB.54.17954 / Phys. Rev. B (1996)
10.1038/nature04233 / Nature (London) (2005)
10.1016/S0009-2614(01)01066-1 / Chem. Phys. Lett. (2001)
10.1038/nature04235 / Nature (London) (2005)
10.1126/science.1102896 / Science (2004)
10.1103/PhysRevLett.99.166804 / Phys. Rev. Lett. (2007)
10.1103/PhysRevLett.98.206805 / Phys. Rev. Lett. (2007)
10.1126/science.1144657 / Science (2007)
{'year': '2003', 'key': '2023061922080995300_c10'} (2003)
10.1080/00268970600997655 / Mol. Phys. (2006)
10.1016/j.physe.2004.07.007 / Physica E (Amsterdam) (2005)
{'year': '16, 2006', 'key': '2023061922080995300_c13'} (16, 2006)
10.1007/s11671-007-9082-4 / Nanoscale Res. Lett. (2007)

Dates

Type	When
Created	17 years, 3 months ago (May 15, 2008, 10:15 p.m.)
Deposited	2 years, 2 months ago (June 19, 2023, 6:08 p.m.)
Indexed	2 days, 7 hours ago (Aug. 21, 2025, 1:18 p.m.)
Issued	17 years, 3 months ago (May 15, 2008)
Published	17 years, 3 months ago (May 15, 2008)
Published Online	17 years, 3 months ago (May 15, 2008)
Published Print	17 years, 3 months ago (May 21, 2008)

Funders 0

None

BibTeX

@article{Owens_2008, title={Electronic and magnetic properties of armchair and zigzag graphene nanoribbons}, volume={128}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2905215}, DOI={10.1063/1.2905215}, number={19}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Owens, Frank J.}, year={2008}, month=may }

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