Molecular dynamics investigation on edge stress and shape transition in graphene nanoribbons

Wang, M.C., Yan, C., Ma, L., & Hu, N. (2013) Molecular dynamics investigation on edge stress and shape transition in graphene nanoribbons. Computational Materials Science, 68, pp. 138-141.

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Graphene nanoribbon (GNR) with free edges demonstrates unique pre-existing edge energy and edge stress, leading to non-flat morphologies. Using molecular dynamics (MD) methods, we evaluated edge energies as well as edge stresses for four different edge types, including regular edges (armchair and zigzag), armchair edge terminated with hydrogen and reconstructed armchair. The results showed that compressive stress exists in the regular and hydrogen-terminated edges along the edge direction. In contrast, the reconstructed armchair edge is generally subject to tension. Furthermore, we also investigated shape transition between flat and rippled configurations of GNRs with different free edges. It was found that the pre-existing stress at free edges can greatly influence the initial energy state and the shape transition.

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ID Code: 58380
Item Type: Journal Article
Refereed: Yes
Keywords: Graphene nanoribbon, Edge effect, Molecular dynamics
DOI: 10.1016/j.commatsci.2012.09.035
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: This is the author’s version of a work that was accepted for publication in Computational Materials Science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Computational Materials Science, [VOL 68, ISSUE 1, (2013)] DOI: 10.1016/j.commatsci.2012.09.035
Deposited On: 19 Mar 2013 01:28
Last Modified: 03 Mar 2014 22:30

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