Numerical analysis of shape transition in graphene nanoribbons
Data(s) |
2013
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Resumo |
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. |
Formato |
application/pdf |
Identificador | |
Publicador |
Elsevier BV |
Relação |
http://eprints.qut.edu.au/59271/2/59271.pdf DOI:10.1016/j.commatsci.2013.04.014 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. |
Direitos |
Copyright 2013 Elsevier B.V. Licensed under the Creative Commons Attribution; Non-Commercial; No-Derivatives 4.0 International. DOI: 10.1016/j.commatsci.2013.04.014 |
Fonte |
School of Chemistry, Physics & Mechanical Engineering; Science & Engineering Faculty |
Palavras-Chave | #091307 Numerical Modelling and Mechanical Characterisation #100708 Nanomaterials #100712 Nanoscale Characterisation #graphene nanoribbon #free edge #shape transition |
Tipo |
Journal Article |