Numerical analysis of shape transition in graphene nanoribbons

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	Numerical analysis of shape transition in graphene nanoribbons
	M. C. Wang; C. Yan; L. Ma; N. Hu; G. P. Zhang
	2013
发表期刊	Computational Materials Science
ISSN	0927-0256
卷号	75 页码:69-72
摘要	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.
部门归属	[wang, mingchao ; 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. ; mingchao.wang@student.qut.edu.au ; c2.yan@qu-t.edu.au ; l.ma@qut.edu.au ; huning@faculty.chiba-u.jp
关键词	Graphene Nanoribbon Free Edge Shape Transition Molecular-dynamics Membranes Strength Fracture Sheets Carbon Phase
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71543
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	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.
APA	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.
MLA	M. C. Wang,et al."Numerical analysis of shape transition in graphene nanoribbons".Computational Materials Science 75(2013):69-72.