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.
Highlights
After graphene (Novoselov 2004; Geim and Novoselov 2007; Neto et al 2009) and carbon nanotubes (Iijima and Ichihashi 1993) were first reported, they are considered to be an ideal material for future high-performance electronic devise applications, transistors, solar cells and many other applications
Interatomic AIREBO potential has been widely employed in the molecular dynamics simulation of mechanical behaviour of graphene and graphene nanoribbon (Yang et al 2018; Baimova JA et al 2014), thermal conductivity of hybrid graphene (Liu et al 2012), discrete breathers in diamond (Murzaev et al 2017) etc
In the present study, the dynamics of Ni nanoparticle and the carbon nanopolymorphs is investigated by means of classical molecular dynamics simulations
Summary
After graphene (Novoselov 2004; Geim and Novoselov 2007; Neto et al 2009) and carbon nanotubes (Iijima and Ichihashi 1993) were first reported, they are considered to be an ideal material for future high-performance electronic devise applications, transistors, solar cells and many other applications. Nanomaterials such as graphene and carbon nanotubes, have become more and more popular as reinforcing materials for metal composites (Neubauer et al 2010).
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