Modelling of nickel atoms interacting with single-walled nanotubes

DOI10.1155/2019/8240587MaRDI QIDQ2425125zbMATH OpenOpenAlexFDO

Authors Mansoor H. Alshehri

Publication date 26 June 2019

Published in Advances in Mathematical Physics (Search for Journal in Brave)

Copyright license Creative Commons Attribution 4.0 International

Full work available at URL https://doi.org/10.1155/2019/8240587

zbMATH Keywords

encapsulationinteraction energyLennard-Jones potentialoptimal tube radius

Mathematics Subject Classification ID

Molecular, statistical, and kinetic theories in solid mechanics (74A25) Micromechanics of solids (74M25)

Review text

Summary: Herein, the encapsulation mechanism of nickel atoms into carbon and boron nitride nanotubes is investigated to determine the interaction energies between the nickel atom and a nanotube. Classical modelling procedures, together with the 6-12 Lennard-Jones potential function and the hybrid discrete-continuous approach, are used to calculate the interaction of a nickel atoms with \((i, i)\) armchair and \((i, 0)\) zigzag single-walled nanotubes. Analytical expressions for the interaction energies are obtained to determine the optimal radii of the tubes to enclose the nickel atom by determining the radii that give the minimum interaction energies. We first investigate the suction energy of the nickel atom entering the nanotube. The atom is assumed to be placed on the axis and near an open end of a semi-infinite, single-walled nanotube. Moreover, the equilibrium offset positions of the nickel atoms are found with reference to the cross-section of the nanotubes. The results may further the understanding of the encapsulation of Ni atoms inside defective nanotubes. Furthermore, the results may also aid in the design of nanotube-based materials and increase the understanding of their nanomagnetic applications and potential uses in other areas of nanotechnology.

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Cites work

• Geometric polyhedral models for nanotubes comprising hexagonal lattices
• scientific article; zbMATH DE number 1528193 (Why is no real title available?)
• scientific article; zbMATH DE number 3081880 (Why is no real title available?)

Cited in

(5)

• Computer simulation of rare-gas atoms injection into single-wall carbon nanotube
• Carbon nanotori and nanotubes encapsulating carbon atomic-chains
• van der Waals and Casimir interactions between atoms and carbon nanotubes
• The dynamics simulation of Ne atom injected into single-wall carbon nanotube
• Hexagonal silicon nanotube confined inside a carbon nanotube: a first-principles study

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