Ni nanoparticle on a graphene substrate, inside the fullerene and carbon nanotube was studied by molecular dynamics simulation technique. Morse interatomic potential have been used for Ni-Ni and Ni-C interactions, and AIREBO potential has been used for C-C interaction. The pairwise Morse potential was chosen for the description of the Ni–C interaction because of its simplicity. It is shown that Morse potential can satisfactory reproduce the properties of graphene-nickel system. The effect of boundary conditions on the interaction of Ni nanoparticle and graphene sheet are investigated. It is shown, that if the edges of graphene plane are set to be free, coverage of Ni nanoparticle by graphene or just crumpling of graphene is observed depending on the size of nanoparticle. It is found, that Ni nanoparticle tend to attach to the carbon surface - graphene plane or the shell of fullerene and nanotube. Moreover, Ni nanoparticle induce the deformation of the surface of carbon polymorph. The obtained results are potentially important for understanding of the fabrication of metal-carbon composites and interaction between graphene and metal nanoparticles in such a system.

中文翻译：

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碳纳米结构内部的镍纳米粒子：原子模拟

通过分子动力学模拟技术研究了石墨烯衬底上富勒烯和碳纳米管内部的镍纳米粒子。Morse原子间势已用于Ni-Ni和Ni-C相互作用，而AIREBO势已用于CC相互作用。由于其简单性，选择成对的摩尔斯电势来描述Ni-C相互作用。结果表明，莫尔斯电势可以令人满意地再现石墨烯-镍体系的性能。研究了边界条件对镍纳米粒子与石墨烯片相互作用的影响。已表明，如果将石墨烯平面的边缘设置为自由的，则取决于纳米颗粒的尺寸，观察到石墨烯对Ni纳米颗粒的覆盖或仅石墨烯的皱缩。找到了，Ni纳米颗粒倾向于附着在碳表面-石墨烯平面或富勒烯和纳米管的壳上。而且，Ni纳米颗粒引起碳多晶型物表面的变形。获得的结果对于理解这种系统中金属碳复合材料的制造以及石墨烯和金属纳米颗粒之间的相互作用具有潜在的重要意义。