Nickel nanoparticles inside carbon nanostructures: atomistic simulation

Liliya R. Safina, Julia A. Baimova, Radik R. Mulyukov
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引用次数: 17

Abstract

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.

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碳纳米结构内的镍纳米颗粒:原子模拟
采用分子动力学模拟技术研究了石墨烯衬底、富勒烯和碳纳米管内部的镍纳米粒子。莫尔斯原子相互作用势用于Ni-Ni和Ni-C相互作用,AIREBO势用于C-C相互作用。选择双摩尔斯势来描述Ni-C相互作用是因为它简单。结果表明,莫尔斯电势能较好地再现石墨烯-镍体系的性质。研究了边界条件对纳米Ni粒子与石墨烯相互作用的影响。结果表明,如果将石墨烯平面的边缘设置为自由,则根据纳米颗粒的大小,可以观察到镍纳米颗粒被石墨烯覆盖或仅被石墨烯皱缩。研究发现,Ni纳米粒子倾向于附着在碳表面-石墨烯平面或富勒烯和纳米管的壳层上。此外,纳米镍颗粒还会引起碳晶片表面的变形。所获得的结果对于理解金属-碳复合材料的制造以及石墨烯和金属纳米颗粒在这种系统中的相互作用具有潜在的重要意义。
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