Formation of nickel-carbon heterofullerenes under electron irradiation

Abstract

A way to produce new metal-carbon nanoobjects by transformation of a graphene flake with an attached transition metal cluster under electron irradiation is proposed. The transformation process is investigated by molecular dynamics simulations by the example of a graphene flake with a nickel cluster. The parameters of the nickel-carbon potential (I. V. Lebedeva et al. J. Phys. Chem. C, 2012, 116, 6572) are modified to improve description of the balance between the fullerene elastic energy and graphene edge energies in this process. The metal-carbon nanoobjects formed are found to range from heterofullerenes with a metal patch to particles consisting of closed fullerene and metal clusters linked by chemical bonds. The atomic-scale transformation mechanism is revealed by the local structure analysis. The average time of formation of nanoobjects and their lifetime under electron irradiation are estimated for experimental conditions of high-resolution transmission electron microscope (HRTEM). The sequence of images of nanostructure evolution with time during its observation by HRTEM is also modelled. Furthermore, the possibility of batch production of studied metal-carbon nanoobjects and solids based on these nanoobjects is discussed.

17 pages, 6 figures

References in corpus (6)

• Imaging and Dynamics of Light Atoms and Molecules on Graphene
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• Graphene re-knits its holes
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Cited by in corpus (7)

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• Formation of nickel clusters wrapped in carbon cages: towards new endohedral metallofullerene synthesis
• Transformation of amorphous carbon clusters to fullerenes
• Atomistic mechanism of carbon nanotube cutting catalyzed by nickel under the electron beam
• Long triple carbon chains formation by heat treatment of graphene nanoribbon: Molecular dynamics study with revised Brenner potential
• Multiscale modeling strategy to solve fullerene formation mystery
• Transformation of a graphene nanoribbon into a hybrid 1D nanoobject with alternating double chains and polycyclic regions