Numerical analysis of shape transition in graphene nanoribbons

Wang, Mingchao, Yan, Cheng, Ma, Lin, Hu, Ning, & Zhang, Guangping (2013) Numerical analysis of shape transition in graphene nanoribbons. Computational Materials Science, 75, pp. 69-72.

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Abstract

Graphene nanoribbon (GNR) with free edges can exhibit non-flat morphologies due to pre-existing edge stress. Using molecular dynamics (MD) simulations, we investigate the free-edge effect on the shape transition in GNRs with different edge types, including regular (armchair and zigzag), armchair terminated with hydrogen and reconstructed armchair. The results show that initial edge stress and energy are dependent on the edge configurations. It is confirmed that pre-strain on the free edges is a possible way to limit the random shape transition of GNRs. In addition, the influence of surface attachment on the shape transition is also investigated in this work. It is found that surface attachment can lead to periodic ripples in GNRs, dependent on the initial edge configurations.

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4 citations in Web of Science®

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41 since deposited on 25 Apr 2013
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ID Code: 59271
Item Type: Journal Article
Refereed: Yes
Keywords: graphene nanoribbon, free edge, shape transition
DOI: 10.1016/j.commatsci.2013.04.014
ISSN: 0927-0256
Subjects: Australian and New Zealand Standard Research Classification > ENGINEERING (090000) > MECHANICAL ENGINEERING (091300) > Numerical Modelling and Mechanical Characterisation (091307)
Australian and New Zealand Standard Research Classification > TECHNOLOGY (100000) > NANOTECHNOLOGY (100700) > Nanomaterials (100708)
Australian and New Zealand Standard Research Classification > TECHNOLOGY (100000) > NANOTECHNOLOGY (100700) > Nanoscale Characterisation (100712)
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2013 Elsevier B.V.
Copyright Statement: Licensed under the Creative Commons Attribution; Non-Commercial; No-Derivatives 4.0 International. DOI: 10.1016/j.commatsci.2013.04.014
Deposited On: 25 Apr 2013 23:03
Last Modified: 17 Jul 2015 17:45

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