کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1561106 1513934 2013 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Numerical analysis of shape transition in graphene nanoribbons
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
Numerical analysis of shape transition in graphene nanoribbons
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 75, July 2013, Pages 69-72
نویسندگان
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