首页|镍掺杂石墨烯材料的第一性原理研究

镍掺杂石墨烯材料的第一性原理研究

First principles study of Ni-doped graphene materials

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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,吸附能大小依次为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.
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.

GrapheneNickel-based CompositesMechanical PropertiesCASTEP

张婷、贺欣悦、李蔚、杨勇

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成都医学院大健康与智能工程学院生物医学工程教研室,四川成都 610500

石墨烯 镍基复合材料 力学性能 CASTEP

2024

功能材料与器件学报
中科院上海微系统与信息技术研究所 中国材料研究学会

功能材料与器件学报

影响因子:0.3
ISSN:1007-4252
年,卷(期):2024.30(3)