|Numerical analysis of shape transition in graphene nanoribbons|
|M. C. Wang; C. Yan; L. Ma; N. Hu; G. P. Zhang
|Source Publication||Computational Materials Science
|Abstract||Graphene nanoribbon (GNR) with free edges can exhibit non-flat morphologies due to pre-existing edge stress. Using molecular dynamics (MD) simulations, we investigated 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 was also investigated in this work. It is found that surface attachment can lead to periodic ripples in GNRs, dependent on the initial edge configurations. (c) 2013 Elsevier B.V. All rights reserved.|
; yan, cheng
; ma, lin] queensland univ technol, fac sci & engn, sch chem phys & mech engn, brisbane, qld 4001, australia. [hu, ning] chiba univ, dept mech engn, chiba 2638522, japan. [zhang, guangping] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.
; yan, c (reprint author), queensland univ technol, fac sci & engn, sch chem phys & mech engn, 2 george st,gpo box 2434, brisbane, qld 4001, australia.
M. C. Wang,C. Yan,L. Ma,et al. Numerical analysis of shape transition in graphene nanoribbons[J]. Computational Materials Science,2013,75:69-72.
M. C. Wang,C. Yan,L. Ma,N. Hu,&G. P. Zhang.(2013).Numerical analysis of shape transition in graphene nanoribbons.Computational Materials Science,75,69-72.
M. C. Wang,et al."Numerical analysis of shape transition in graphene nanoribbons".Computational Materials Science 75(2013):69-72.
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