▎ 摘　　要

Density functional tight-binding calculations have been employed to study the effect of applying strain on the combination of C-60 and defective graphene with different coverage. Charge density difference indicate that in the more stable configurations, the active 6:6 bond atoms in C-60 combine with carbon atoms with dangling bonds in graphene by forming two typical C-C covalent bonds for chemisorption, where more charge are transferred from the s or p orbitals of bonded C atoms in graphene to C atoms in C-60 whereas the charge transfer occurs only on the atoms near the defect in graphene for the physisorption case. For the comparison of different coverages of C60 on graphene, strain engineering under smaller coverage was more likely to achieve a stable chemisorption configuration via the newly formed two C-C bonds. The magnitudes and directions of the applied strain, and whether it is uniaxial or biaxial, significantly affect the combination of C-60/graphene nanohybrid systems.