Morse parameters for the interaction of metals with graphene and silicene

Галашев, А. Е.; Katin, Konstantin P.; Maslov, Mikhail M.

doi:10.1016/j.physleta.2018.10.025

Cited by 47 publications

(31 citation statements)

References 59 publications

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“…Application of the complex potential function for Ni-C interaction definitely will lead to the quantitatively correct results, but the simulation of a big system with thousands of atoms require a lot of computation resources. Thus, in some approaches, simple pair interatomic potential, like Morse or Lennard-Jones, can be used (Yan et al 2017;Katin et al 2018;Galashev et al 2019). As it was shown, Morse potential with the carefully chosen parameters can be used for the simulation of C-Ni system and the results are in qualitative agreement with the results obtained by more complex methods, which was described in Katin et al (2018); Galashev et al (2019).…”

Section: Introductionmentioning

confidence: 61%

“…Thus, in some approaches, simple pair interatomic potential, like Morse or Lennard-Jones, can be used (Yan et al 2017;Katin et al 2018;Galashev et al 2019). As it was shown, Morse potential with the carefully chosen parameters can be used for the simulation of C-Ni system and the results are in qualitative agreement with the results obtained by more complex methods, which was described in Katin et al (2018); Galashev et al (2019). Usage of the pairwise Morse potential will allow for the study of the atomistic details of the behaviour of carbon-Ni system, keeping a clear physical picture of the processes occurring in the system.…”

Section: Introductionmentioning

confidence: 99%

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Nickel nanoparticles inside carbon nanostructures: atomistic simulation

Safina

Baimova

Mulyukov

2019

Mech Adv Mater Mod Process

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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 CC 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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Section: Introductionmentioning

confidence: 61%

Section: Introductionmentioning

confidence: 99%

Nickel nanoparticles inside carbon nanostructures: atomistic simulation

Safina

Baimova

Mulyukov

2019

Mech Adv Mater Mod Process

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“…The evaluated parameters of the Lennard-Jones potential for Ag-C, Au-C and Ti-C are summarized in Table 1. Other values reported in literature [18,42,43,46] are also presented for completeness. Note that the parameters from references [18,42,43] were determined using the mixing rules (Eq.…”

Section: Metal-carbon Interactionmentioning

confidence: 99%

“…and ε M-M are the parameters of metal-metal interactions [44]. Other studies have shown [45,46] that parameters for the pairwise interactions between metal atoms and sp 2 carbon systems, such as fullerenes or carbon nanotubes, differ significantly from those derived using the mixing rules. Thus, a broad range of parameters for various metal-carbon systems can be found in literature, and the optimal choice of the parameters is not obvious.…”

Section: Metal-carbon Interactionmentioning

confidence: 99%

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Soft landing of metal clusters on graphite: a molecular dynamics study

2020

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Structure and stability of nanometer-sized Ag887, Au887 and Ti787 clusters soft-landed on graphite (at deposition energies Edep = 0.001 − 5.0 eV per atom) are studied by means of molecular dynamics simulations. Parameters for the cluster–surface interactions are derived from complementary ab initio calculations. The shape and the contact angle of deposited clusters are systematically analyzed for different deposition energies and temperature regimes. The Ag887 cluster deposited at Edep ≲ 0.1 eV/atom undergoes collision-induced plastic deformation, thus acquiring an ellipsoidal shape with the contact angle close to 180°. In contrast, Au887 and Ti787 clusters undergo a collision-induced melting phase transition followed by their recrystallization; these processes lead to the formation of the droplet-like shapes of the clusters in a form of truncated spheroids. At larger deposition energies all clusters flatten over the surface and eventually disintegrate at Edep ≈ 0.75 − 1.0 eV/atom (for Ag887 and Au887) and ≈3 eV/atom (for Ti787). It is found also that the shape of deposited clusters is strongly influenced by the strength of cluster–substrate interaction and the corresponding interaction mechanism, namely the weak van der Waals interaction between metal and carbon atoms or the van der Waals interaction with an onset of covalent bonding. Similar phenomena should arise in the deposition of clusters made of other elements, which interact with a substrate by one of the above-described mechanisms. Graphical abstract

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Ni–Graphene Composite Obtained by Pressure–Temperature Treatment: Atomistic Simulations

Safina

Baimova

Krylova

et al. 2021

Physica Rapid Research Ltrs

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The incorporation of metal nanoparticles into novel carbon structures, such as crumpled graphene (CG), is a promising way to obtain a composite with better mechanical properties. Molecular dynamics simulation is used to investigate the deformation behavior of Ni–graphene composites, obtained by high‐temperature treatment, under uniaxial tension. The effect of temperatures between 1000 and 2000 K as well as the effect of nanoparticle size and anisotropy of the structure on the mechanical properties of the composite are studied. It is found that temperature from 1000 to 2000 K slightly affects the process of composite formation under hydrostatic compression. During the elastic regime of tension of the composite, the same values of Young's modulus are found for structures obtained at different temperatures. However, the ratio of nickel and carbon atoms considerably affects the mechanical properties under uniaxial tension: the less the number of Ni atoms, the higher the composite strength. Two of the three considered morphologies demonstrate close Young modulus and high strength. It is shown that the important advantage of the proposed structure is its homogeneity, which results in almost isotropic deformation. The obtained results open new prospects in using CG for composite fabrication.

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Morse parameters for the interaction of metals with graphene and silicene

Cited by 47 publications

References 59 publications

Nickel nanoparticles inside carbon nanostructures: atomistic simulation

Nickel nanoparticles inside carbon nanostructures: atomistic simulation

Soft landing of metal clusters on graphite: a molecular dynamics study

Ni–Graphene Composite Obtained by Pressure–Temperature Treatment: Atomistic Simulations

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