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Practical Molecular Dynamic Simulation of Monolayer Graphene with Consideration of Structural Defects

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Molecular dynamic simulation method has been employed to consider the mechanical properties of pristine and defected armchair and zigzag monolayer graphene sheets under tension and compression. Effects of Stone Wales (SW), Cell deformed (CD) and cell vacancy (CV) defects on ultimate stress and strain of graphene sheets have been considered. Obtained results indicate that zigzag graphene sheet has higher elastic modulus and stiffness than armchair type. Three SW defects have the highest destructive effect on ultimate stress and strain of zigzag graphene sheet while CV defect reveals the highest reducing effect on those of armchair type.


Document Type: Research Article


Publication date: February 1, 2012

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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