Author(s) |
Aghajamali, Alireza
Karton, Amir
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Publication Date |
2022-04
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Abstract |
<p>The isomerisation energies and thermal stabilities of the entire set of C<sub>40</sub> fullerene isomers are investigated using molecular dynamics simulations with the recently developed machine-learning-based Gaussian Approximation Potential (GAP-20) force field. Our simulations predict high statistical correlation between the relative isomerisation energy distribution of all C<sub>40</sub> isomers and their thermal fragmentation temperatures. The most energetically and thermally stable isomer is the symmetric C<sub>40</sub>-<i>D</i><sub>2</sub> isomer and its fragmentation temperature is 3875 ± 25 K. In contrast, the least stable isomer is the <i>D</i><sub>5d</sub> nanorod-shaped isomer which is 146.8 kcal mol<sup>−1</sup> higher in energy and decomposes at 2975 ± 25 K, i.e., around 900 K below the most stable isomer. In addition, we show that most isomers lie in the range between 20 and 60 kcal mol<sup>−1</sup> above the most stable isomer, and nearly 60% of isomers decompose in the temperature range of 3425–3675 K. These computational results provide valuable insights into the synthesis of C<sub>40</sub> fullerenes at high-temperatures.</p>
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Citation |
Micro and Nano Engineering, v.14, p. 1-5
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ISSN |
2590-0072
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Link | |
Publisher |
Elsevier BV
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Rights |
Attribution 4.0 International
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Title |
Correlation between the energetic and thermal properties of C40 fullerene isomers: An accurate machine-learning force field study
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Type of document |
Journal Article
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Entity Type |
Publication
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Name | Size | format | Description | Link |
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openpublished/CorrelationKarton2022JournalArticle.pdf | 1685.876 KB | application/pdf | Published Version | View document |