Approaches to modelling irradiation-induced processes in transmission electron microscopy

Abstract

The recent progress in high-resolution transmission electron microscopy (HRTEM) has given rise to the possibility of in situ observations of nanostructure transformations and chemical reactions induced by electron irradiation. In this article we briefly summarise experimental observations and discuss in detail atomistic modelling of irradiation-induced processes in HRTEM, as well as mechanisms of such processes recognised due to modelling. Accurate molecular dynamics (MD) techniques based on first principles or tight-binding models are employed in the analysis of single irradiation-induced events, and classical MD simulations are combined with a kinetic Monte Carlo algorithm to simulate continuous irradiation of nanomaterials. It has been shown that sulphur-terminated graphene nanoribbons are formed inside carbon nanotubes as a result of an irradiation-selective chemical reaction. The process of fullerene formation in HRTEM during continuous electron irradiation of a small graphene flake has been simulated, and mechanisms driving this transformation analysed.

15 pages, 7 figures

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Cited by in corpus (9)

• Elastic constants of graphene: Comparison of empirical potentials and DFT calculations
• Formation of nickel clusters wrapped in carbon cages: towards new endohedral metallofullerene synthesis
• Atomistic mechanism of carbon nanotube cutting catalyzed by nickel under the electron beam
• Molecular Dynamics Study of sp-Defect Migration in Odd Fullerene: Possible Role in Synthesis of Abundant Isomers of Fullerenes
• Long triple carbon chains formation by heat treatment of graphene nanoribbon: Molecular dynamics study with revised Brenner potential
• Formation of nickel-carbon heterofullerenes under electron irradiation
• Transformation of a graphene nanoribbon into a hybrid 1D nanoobject with alternating double chains and polycyclic regions
• Magnetic and electronic properties of 1D hybrid nanoobjects composed of alternating polycyclic hydrocarbon regions and double carbon chains
• Healing of a hole in a carbon nanotube under electron irradiation in HRTEM