期刊
PHYSICS LETTERS A
卷 376, 期 8-9, 页码 973-977出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physleta.2011.12.039
关键词
Graphene nano-ribbon; Self-assembly; Folding structure
资金
- Institute of High Performance Computing, Agency for Science, Technology and Research (A*STAR)
We performed molecular dynamics (MD) simulations to investigate the self-assembly of a free-standing graphene nano-ribbon (GNR). It was found that the kinetic pathway of a GNR is dictated by both the complex energy landscape, which drives the GNR towards a low energy regular conformation, and the formation of locking frustrations, which traps the GNR at a metastable state with an irregular conformation. For an initially planar GNR, we observed a regularly folded conformation over a finite range of GNR lengths. Using an energy minimization approach, we were able to predict the number of folds in this regularly folded conformation. (C) 2011 Elsevier B.V. All rights reserved.
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