期刊论文

Yuan, Jianhui

英文

Current Nanoscience

1573-4137

2014

10

4

573-581

10.2174/1573413710666140124205911

Hunan Provincial Natural Science Foundation of ChinaNatural Science Foundation of Hunan Province [14JJ2076]; Scientific Research Fund of Hunan Provincial Education Department of ChinaHunan Provincial Education Department [12A001]; Hunan Province Science and Technology Program [2012GK3054]; China National Natural Science FoundationNational Natural Science Foundation of China (NSFC) [61371065]; Construct Program of the Key Discipline in Hunan Province; Aid Program for Science and the Technology Innovative Research Team in Higher Educational Institutions of Hunan Province, China

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The elastic properties of armchair and zigzag graphene nanoribbons grafted with different functional groups are investigated using molecular dynamics. The simulation results show that the Young’s moduli of graphenes with autoupdate- grafted hydrogen (-H) are 982 GPa for zigzag and 1046 GPa for armchair. When the graphenes are grafted with hydroxyl (-OH), amine (–NH2), carboxylic (–COOH), and thiol (–SH) groups, Graphene–OH shows the highest Young’s modulus, followed by graphene–COOH. Among the moduli obtained, those for graphene–NH2 and...