摘要
Molecular dynamics simulations were applied in order to calculate the Young’s modulus of graphene functionalized with carboxyl,hydroxyl,carbonyl,hydrogen,methyl,and ethyl groups.The influence of the grafting density with percentages of 3,5,7,and 10%and the type of distribution as a single cluster or several small clusters were also studied.The results show that the elastic modulus is dependent on the type of functional groups.The increasing coverage density also evidenced a decrease of the Young’s modulus,and the organization of functional groups as single cluster showed a lesser impact than for several small clusters.Furthermore,the bond length and angle distribution probability analyses reveal that lengths and angles are affected with increasing functionalization suggesting more out-of-plane displacements of the carbon atoms within the graphene structure.
