The thermal stability of fullerenes plays a fundamental role in their synthesis and in their thermodynamic and kinetic properties. Here, we perform extensive molecular dynamics (MD) simulations using an accurate machine-learning-based Gaussian Approximation Potential (GAP-20) force field to investigate the energetic and thermal properties of the entire set of 1812 C isomers. Our MD simulations predict a comprehensive and quantitative correlation between the relative isomerization energy distribution of the C isomers and their thermal fragmentation temperatures. We find that the 1812 C isomers span over an energetic range of over 400 kcal mol, where the majority of isomers (85%) lie in the range between 90 and 210 kcal mol above the most stable C- buckminsterfullerene. Notably, the MD simulations show a clear statistical correlation between the relative energies of the C isomers and their fragmentation temperature. The maximum fragmentation temperature is 4800 K for the C- isomer and 3700 K for the energetically least stable isomer, where nearly 80% of isomers lie in a temperature window of 4000–4500 K. In addition, an Arrhenius-based approach is used to map the timescale gap between simulation and experiment and establish a connection between the MD simulations and fragmentation temperatures.
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Comprehensive theoretical study of the correlation between the energetic and thermal stabilities for the entire set of 1812 C60 isomers
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14 August 2022
Research Article|
August 11 2022
Comprehensive theoretical study of the correlation between the energetic and thermal stabilities for the entire set of 1812 C60 isomers
Alireza Aghajamali
;
Alireza Aghajamali
a)
(Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Software, Validation, Visualization, Writing – original draft, Writing – review and editing)
1
School of Molecular Sciences, The University of Western Australia
, Perth, WA 6009, Australia
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Amir Karton
Amir Karton
b)
(Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Visualization, Writing – original draft, Writing – review and editing)
2
School of Science and Technology, University of New England
, Armidale, NSW 2351, Australia
b)Author to whom correspondence should be addressed: amir.karton@une.edu.au
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b)Author to whom correspondence should be addressed: amir.karton@une.edu.au
J. Appl. Phys. 132, 064302 (2022)
Article history
Received:
May 25 2022
Accepted:
July 18 2022
Citation
Alireza Aghajamali, Amir Karton; Comprehensive theoretical study of the correlation between the energetic and thermal stabilities for the entire set of 1812 C60 isomers. J. Appl. Phys. 14 August 2022; 132 (6): 064302. https://doi.org/10.1063/5.0100612
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