First principles study of Ni-doped graphene materials
The CASTEP module was used to calculate the stability of graphene on nickel atom adsorption.Meanwhile,the lattice constant,band width,formation energy,state density,elastic constant and other properties of metallic nickel,graphene and graphene-reinforced nickel matrix composites were studied.In the model of graphene adsorbing nickel atoms,the adsorption heights are H＜T＜B position,the adsorption energy is H＞T＞B position,the adsorption height is negatively correlated with the adsorp-tion energy.The elastic constant of doped graphene C11 increased from 507.16GPa to 653.12GPa,but the structure was unstable under the doped condition.The results gave theoretical research basis and ref-erence for the application of graphene composites.
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