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https://hdl.handle.net/1959.11/56223
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DC Field | Value | Language |
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dc.contributor.author | Aghajamali, Alireza | en |
dc.contributor.author | Karton, Amir | en |
dc.date.accessioned | 2023-09-28T06:13:20Z | - |
dc.date.available | 2023-09-28T06:13:20Z | - |
dc.date.issued | 2022-08-14 | - |
dc.identifier.citation | Journal of Applied Physics, 132(6), p. 1-8 | en |
dc.identifier.issn | 1089-7550 | en |
dc.identifier.issn | 0021-8979 | en |
dc.identifier.uri | https://hdl.handle.net/1959.11/56223 | - |
dc.description.abstract | <p>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<sub>60</sub> isomers. Our MD simulations predict a comprehensive and quantitative correlation between the relative isomerization energy distribution of the C<sub>60</sub> isomers and their thermal fragmentation temperatures. We find that the 1812 C<sub>60</sub> isomers span over an energetic range of over 400 kcal mol<sup>-1</sup>, where the majority of isomers (~85%) lie in the range between 90 and 210 kcal mol<sup>-1</sup> above the most stable C<sub>60</sub>-<i>I</i><sub>h</sub> buckminsterfullerene. Notably, the MD simulations show a clear statistical correlation between the relative energies of the C<sub>60</sub> isomers and their fragmentation temperature. The maximum fragmentation temperature is 4800 K for the C<sub>60</sub>-<i>I</i><sub>h</sub> 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.</p> | en |
dc.language | en | en |
dc.publisher | AIP Publishing LLC | en |
dc.relation.ispartof | Journal of Applied Physics | en |
dc.title | Comprehensive theoretical study of the correlation between the energetic and thermal stabilities for the entire set of 1812 C60 isomers | en |
dc.type | Journal Article | en |
dc.identifier.doi | 10.1063/5.0100612 | en |
local.contributor.firstname | Alireza | en |
local.contributor.firstname | Amir | en |
local.relation.isfundedby | ARC | en |
local.profile.school | School of Science and Technology | en |
local.profile.email | akarton@une.edu.au | en |
local.output.category | C1 | en |
local.grant.number | FT170100373 | en |
local.record.place | au | en |
local.record.institution | University of New England | en |
local.publisher.place | United States of America | en |
local.identifier.runningnumber | 064302 | en |
local.format.startpage | 1 | en |
local.format.endpage | 8 | en |
local.peerreviewed | Yes | en |
local.identifier.volume | 132 | en |
local.identifier.issue | 6 | en |
local.contributor.lastname | Aghajamali | en |
local.contributor.lastname | Karton | en |
dc.identifier.staff | une-id:akarton | en |
local.profile.orcid | 0000-0002-7981-508X | en |
local.profile.role | author | en |
local.profile.role | author | en |
local.identifier.unepublicationid | une:1959.11/56223 | en |
dc.identifier.academiclevel | Academic | en |
dc.identifier.academiclevel | Academic | en |
local.title.maintitle | Comprehensive theoretical study of the correlation between the energetic and thermal stabilities for the entire set of 1812 C60 isomers | en |
local.relation.fundingsourcenote | Australian Government and the Government of Western Australia | en |
local.output.categorydescription | C1 Refereed Article in a Scholarly Journal | en |
local.relation.grantdescription | ARC/FT170100373 | en |
local.search.author | Aghajamali, Alireza | en |
local.search.author | Karton, Amir | en |
local.open.fileurl | https://rune.une.edu.au/web/retrieve/48ad8d1a-daf6-471b-b224-09d998a4124a | en |
local.uneassociation | Yes | en |
dc.date.presented | 2022-08-11 | - |
local.atsiresearch | No | en |
local.sensitive.cultural | No | en |
local.year.available | 2022 | - |
local.year.published | 2022 | en |
local.year.presented | 2022 | en |
local.fileurl.open | https://rune.une.edu.au/web/retrieve/48ad8d1a-daf6-471b-b224-09d998a4124a | en |
local.fileurl.closedpublished | https://rune.une.edu.au/web/retrieve/48ad8d1a-daf6-471b-b224-09d998a4124a | en |
local.subject.for2020 | 340701 Computational chemistry | en |
local.subject.seo2020 | 280120 Expanding knowledge in the physical sciences | en |
local.profile.affiliationtype | External Affiliation | en |
local.profile.affiliationtype | UNE Affiliation | en |
Appears in Collections: | Journal Article School of Science and Technology |
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