Molecular Dynamics Study of Nanoribbon Formation by Encapsulating Cyclic Hydrocarbon Molecules inside Single-Walled Carbon Nanotube
Carbon nanotubes filled with organic molecules can serve as chemical nanoreactors. Recent experimental results show that, by introducing cyclic hydrocarbon molecules inside carbon nanotubes, they can be transformed into nanoribbons or inner tubes, depending on the experimental conditions. In this pa...
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MDPI AG
2024-04-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/14/7/627 |
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| author | Somayeh Eskandari János Koltai István László Jenő Kürti |
| author_facet | Somayeh Eskandari János Koltai István László Jenő Kürti |
| author_sort | Somayeh Eskandari |
| collection | DOAJ |
| description | Carbon nanotubes filled with organic molecules can serve as chemical nanoreactors. Recent experimental results show that, by introducing cyclic hydrocarbon molecules inside carbon nanotubes, they can be transformed into nanoribbons or inner tubes, depending on the experimental conditions. In this paper, we present our results obtained as a continuation of our previous molecular dynamics simulation work. In our previous work, the initial geometry consisted of independent carbon atoms. Now, as an initial condition, we have placed different molecules inside a carbon nanotube (18,0): C<sub>5</sub>H<sub>5</sub> (fragment of ferrocene), C<sub>5</sub>, C<sub>5</sub>+H<sub>2</sub>; C<sub>6</sub>H<sub>6</sub> (benzene), C<sub>6</sub>, C<sub>6</sub>+H<sub>2</sub>; C<sub>20</sub>H<sub>12</sub> (perylene); and C<sub>24</sub>H<sub>12</sub> (coronene). The simulations were performed using the REBO-II potential of the LAMMPS software package, supplemented with a Lennard-Jones potential between the nanotube wall atoms and the inner atoms. The simulation proved difficult due to the slow dynamics of the H abstraction. However, with a slight modification of the parameterization, it was possible to model the formation of carbon nanoribbons inside the carbon nanotube. |
| first_indexed | 2024-04-24T10:37:53Z |
| format | Article |
| id | doaj.art-6303c6f1c64249bba767efc481f48571 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-04-24T10:37:53Z |
| publishDate | 2024-04-01 |
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| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-6303c6f1c64249bba767efc481f485712024-04-12T13:24:01ZengMDPI AGNanomaterials2079-49912024-04-0114762710.3390/nano14070627Molecular Dynamics Study of Nanoribbon Formation by Encapsulating Cyclic Hydrocarbon Molecules inside Single-Walled Carbon NanotubeSomayeh Eskandari0János Koltai1István László2Jenő Kürti3Department of Biological Physics, Eötvös University, 1117 Budapest, HungaryDepartment of Biological Physics, Eötvös University, 1117 Budapest, HungaryDepartment of Theoretical Physics, Budapest University of Technology and Economics, 1111 Budapest, HungaryDepartment of Biological Physics, Eötvös University, 1117 Budapest, HungaryCarbon nanotubes filled with organic molecules can serve as chemical nanoreactors. Recent experimental results show that, by introducing cyclic hydrocarbon molecules inside carbon nanotubes, they can be transformed into nanoribbons or inner tubes, depending on the experimental conditions. In this paper, we present our results obtained as a continuation of our previous molecular dynamics simulation work. In our previous work, the initial geometry consisted of independent carbon atoms. Now, as an initial condition, we have placed different molecules inside a carbon nanotube (18,0): C<sub>5</sub>H<sub>5</sub> (fragment of ferrocene), C<sub>5</sub>, C<sub>5</sub>+H<sub>2</sub>; C<sub>6</sub>H<sub>6</sub> (benzene), C<sub>6</sub>, C<sub>6</sub>+H<sub>2</sub>; C<sub>20</sub>H<sub>12</sub> (perylene); and C<sub>24</sub>H<sub>12</sub> (coronene). The simulations were performed using the REBO-II potential of the LAMMPS software package, supplemented with a Lennard-Jones potential between the nanotube wall atoms and the inner atoms. The simulation proved difficult due to the slow dynamics of the H abstraction. However, with a slight modification of the parameterization, it was possible to model the formation of carbon nanoribbons inside the carbon nanotube.https://www.mdpi.com/2079-4991/14/7/627molecular dynamicsinteratomic potentialsnanoreactorsnanotubesnanoribbons |
| spellingShingle | Somayeh Eskandari János Koltai István László Jenő Kürti Molecular Dynamics Study of Nanoribbon Formation by Encapsulating Cyclic Hydrocarbon Molecules inside Single-Walled Carbon Nanotube Nanomaterials molecular dynamics interatomic potentials nanoreactors nanotubes nanoribbons |
| title | Molecular Dynamics Study of Nanoribbon Formation by Encapsulating Cyclic Hydrocarbon Molecules inside Single-Walled Carbon Nanotube |
| title_full | Molecular Dynamics Study of Nanoribbon Formation by Encapsulating Cyclic Hydrocarbon Molecules inside Single-Walled Carbon Nanotube |
| title_fullStr | Molecular Dynamics Study of Nanoribbon Formation by Encapsulating Cyclic Hydrocarbon Molecules inside Single-Walled Carbon Nanotube |
| title_full_unstemmed | Molecular Dynamics Study of Nanoribbon Formation by Encapsulating Cyclic Hydrocarbon Molecules inside Single-Walled Carbon Nanotube |
| title_short | Molecular Dynamics Study of Nanoribbon Formation by Encapsulating Cyclic Hydrocarbon Molecules inside Single-Walled Carbon Nanotube |
| title_sort | molecular dynamics study of nanoribbon formation by encapsulating cyclic hydrocarbon molecules inside single walled carbon nanotube |
| topic | molecular dynamics interatomic potentials nanoreactors nanotubes nanoribbons |
| url | https://www.mdpi.com/2079-4991/14/7/627 |
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