基于分子动力学模拟的功能化石墨烯杨氏模量研究

Study on Young’s modulus of functionalized graphene based on molecular dynamics simulation

基于分子动力学模拟,构建了石墨烯结构模型并研究了含氧官能团和空位缺陷对功能化石墨烯杨氏模量的影响。结果表明,随着含氧官能团及空位缺陷的增多,石墨烯的杨氏模量不断减小,并且官能团和缺陷的叠加作用使石墨烯杨氏模量减幅增大。

Based on molecular dynamics simulation,a structural model of graphene was constructed and the effects of oxygen-containing functional groups and vacancy defects on Young’s modulus of functionalized graphene were investigated.The results show that the Young’s modulus of graphene decreases with the increase of oxygen-containing functional groups and vacancy defects,and the superposition of functional groups and defects can accelerate the reduction of Young’s modulus of graphene.