镍掺杂石墨烯材料的第一性原理研究

First principles study of Ni-doped graphene materials

  • 摘要: 采用CASTEP模块,计算石墨烯对镍原子吸附的稳定性,同时研究金属镍、石墨烯和石墨烯增强镍基复合材料晶格常数、能带宽度、形成能、态密度、弹性常数等特性。研究发现:石墨烯吸附镍原子的模型中,吸附高度依次为H位 T位>B位,吸附高度与吸附能成负相关。掺杂的石墨烯弹性常数C11由507.16GPa提升至653.12GPa,但是该掺杂条件下结构不稳定。研究结果为石墨烯复合材料的应用提供理论研究基础和参考依据。

     

    Abstract: 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 adsorption 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 reference for the application of graphene composites.

     

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