Modelling of Nickel Atoms Interacting with Single-Walled Nanotubes
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-co...
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| Format: | Article |
| Language: | English |
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Wiley
2019-01-01
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| Series: | Advances in Mathematical Physics |
| Online Access: | http://dx.doi.org/10.1155/2019/8240587 |
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| author | Mansoor H. Alshehri |
| author_facet | Mansoor H. Alshehri |
| author_sort | Mansoor H. Alshehri |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-2bc7a98e65f449269e1dad95eaef9253 |
| institution | Kabale University |
| issn | 1687-9120 1687-9139 |
| language | English |
| publishDate | 2019-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Mathematical Physics |
| spelling | doaj-art-2bc7a98e65f449269e1dad95eaef92532025-08-20T03:54:56ZengWileyAdvances in Mathematical Physics1687-91201687-91392019-01-01201910.1155/2019/82405878240587Modelling of Nickel Atoms Interacting with Single-Walled NanotubesMansoor H. Alshehri0Mathematics Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaHerein, 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.http://dx.doi.org/10.1155/2019/8240587 |
| spellingShingle | Mansoor H. Alshehri Modelling of Nickel Atoms Interacting with Single-Walled Nanotubes Advances in Mathematical Physics |
| title | Modelling of Nickel Atoms Interacting with Single-Walled Nanotubes |
| title_full | Modelling of Nickel Atoms Interacting with Single-Walled Nanotubes |
| title_fullStr | Modelling of Nickel Atoms Interacting with Single-Walled Nanotubes |
| title_full_unstemmed | Modelling of Nickel Atoms Interacting with Single-Walled Nanotubes |
| title_short | Modelling of Nickel Atoms Interacting with Single-Walled Nanotubes |
| title_sort | modelling of nickel atoms interacting with single walled nanotubes |
| url | http://dx.doi.org/10.1155/2019/8240587 |
| work_keys_str_mv | AT mansoorhalshehri modellingofnickelatomsinteractingwithsinglewallednanotubes |