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  Understanding and tuning the quantum-confinement effect and edge magnetism in zigzag graphene nanoribbon

Huang, L., Zhang, G. R., Zheng, X. H., Gong, P., Cao, T., & Zeng, Z. (2013). Understanding and tuning the quantum-confinement effect and edge magnetism in zigzag graphene nanoribbon. Journal of Physics: Condensed Matter, 25(5): 055304. doi:10.1088/0953-8984/25/5/055304.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-E3AC-D Version Permalink: http://hdl.handle.net/21.11116/0000-0001-E3AE-B
Genre: Journal Article

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 Creators:
Huang, Liangfeng1, 2, Author              
Zhang, Guo Ren2, 3, Author              
Zheng, Xiao Hong2, Author              
Gong, Penglai2, Author              
Cao, Tengfei2, Author              
Zeng, Zhi2, Author              
Affiliations:
1Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
2Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China, persistent22              
3Forschungszentrum Jülich GmbH, Peter Grünberg Institut, Jülich D-52428, Germany, persistent22              

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Free keywords: Analytic models; Charge doping; Edge state; Electronic occupation; Exchange splitting; Graphene nano-ribbon; Li adsorptions; Non destructive; Quantum-confinement effects; Simulated results; Site selective; Superexchange interaction, Adsorption; Density functional theory; Electronic structure; Graphene, Quantum theory
 Abstract: The electronic structure of zigzag graphene nanoribbon (ZGNR) is studied using density functional theory. The mechanisms underlying the quantum-confinement effect and edge magnetism in ZGNR are systematically investigated by combining the simulated results and some useful analytic models. The quantum-confinement effect and the inter-edge superexchange interaction can be tuned by varying the ribbon width, and the spin polarization and direct exchange splitting of the edge states can be tuned by varying their electronic occupations. The two edges of ZGNR can be equally or unequally tuned by charge doping or Li adsorption, respectively. The Li adatom has a site-selective adsorption on ZGNR, and it is a nondestructive and memorable approach to effectively modify the edge states in ZGNR. These systematic understanding and effective tuning of ZGNR electronics presented in this work are helpful for further investigation and application of ZGNR and other magnetic graphene systems. © 2013 IOP Publishing Ltd.

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Language(s): eng - English
 Dates: 2013-02-06
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1088/0953-8984/25/5/055304
BibTex Citekey: Huang2013
 Degree: -

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Title: Journal of Physics: Condensed Matter
Source Genre: Journal
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Publ. Info: Bristol : IOP Publishing
Pages: - Volume / Issue: 25 (5) Sequence Number: 055304 Start / End Page: - Identifier: ISSN: 0953-8984
CoNE: /journals/resource/954928562478