▎ 摘　　要

In the present study, numerical simulations were conducted respectively on the model of silicon functionalized graphene with Si/C ratio of 2.87%, vacancy defect ratio of 2% and transverse arrangement, longitudinal arrangement, interlaced arrangement, random arrangement of silicon atoms to investigate the effect of silicon atoms arrangement on the systems potential energy, volume, temperature and average stress during relaxation. We found that for the model with transverse arrangement of silicon atoms, periodical wavy corrugations along longitudinal orientation of the model, the biggest volume increased and the narrowest fluctuation range of temperature all can be seen clearly, for the model with longitudinal arrangement of silicon atoms, there are distinct wavy corrugations at both ends of the model, for the model with interlaced arrangement of silicon atoms, there are distinct wavy corrugations on the surface of the model and the fluctuation range of temperature is the widest, and for the model with random arrangement of silicon atoms, there are microscopic wavy corrugations on the edge and the potential energy is the highest. Furthermore, we studied the influence of Si/C ratio on the relaxation properties of the models and found that with the increase in the amount of silicon atoms, the wavy corrugations and peak are clearer, potential energy decrease and volume increase. During the simulation of the model with different vacancy defect ratio, we concluded that with the increase in ratio, the potential energy and volume increase. But the Si/C ratio and vacancy defect ratio have no influence on the system average stress.