▎ 摘　　要

The effects of N doping and NH2 grafting on the mechanical and wrinkling properties of graphene sheets (GSs) have been investigated through molecular dynamics and molecular mechanics simulations. It is found that the Young's modulus of the N doped GS depends on the distribution manner and density of N dopants. Surface doping exhibits a much stronger influence on the Young's modulus than edge doping. The Young's moduli of the GSs gradually decreases with increasing distribution density. The degree of degradation of Young's moduli of GSs is more sensitive to NH2 grafting than to N, due to the larger local deformation caused by surface grafting. The wrinkling properties of functionalized GSs under shear deformation are also investigated, showing that the N doping and NH2 grafting also reduces the shear modulus and critical wrinkling strain. The general conclusions of this work can be helpful for nanomaterial synthesis and the characterization of functionalized GS-based nanosystems.