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中国物理学会期刊

石墨烯弛豫性能的分子动力学模拟

CSTR: 32037.14.aps.59.3408

Molecular dynamics simulation of relaxation properties of graphene sheets

CSTR: 32037.14.aps.59.3408
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  • 分别采用REBO势和AIREBO势对单层和多层石墨烯的弛豫性能进行了分子动力学模拟,模拟了石墨烯在弛豫过程中的动态平衡演化过程.模拟结果表明,理想的自由状态下,单层石墨烯薄膜并非完美的平面结构,表面不完全平整,在薄膜边缘处出现明显的波纹状褶皱,而在薄膜内部褶皱并不明显,多层石墨烯边缘处的起伏幅度要比单层石墨烯的稍小.

     

    The relaxation properties of single layer and multilayer graphene sheets were investigated using molecular dynamics simulation with REBO and AIREBO bond-order interatomic potential, respectively. The dynamic evolution of graphene sheets during relaxation was analyzed. The simulation shows that the sheets are not perfectly flat after relaxation,but show microscopic wavy corrugations at the sheets edges,but not in other areas. In addition,the waviness at the edges of multilayer graphene sheets is a little less than that of the single layer sheets.

     

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