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DC Field | Value | Language |
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dc.citation.endPage | 4557 | - |
dc.citation.number | 21 | - |
dc.citation.startPage | 4548 | - |
dc.citation.title | JOURNAL OF PHYSICAL CHEMISTRY A | - |
dc.citation.volume | 125 | - |
dc.contributor.author | Mitchell, Izaac | - |
dc.contributor.author | Qiu, Lu | - |
dc.contributor.author | Lamb, Lowell D. | - |
dc.contributor.author | Ding, Feng | - |
dc.date.accessioned | 2023-12-21T15:42:41Z | - |
dc.date.available | 2023-12-21T15:42:41Z | - |
dc.date.created | 2021-07-13 | - |
dc.date.issued | 2021-06 | - |
dc.description.abstract | The Stone-Wales bond rotation isomerization of nonicosahedral C-60 (C-2v-C-60) into isolated-pentagon rule following icosahedral C-60 (I-h-C-60 or IPR-C-60) is a limiting step in the synthesis of I-h-C-60. However, extensive previous studies indicate that the potential energy barrier of the Stone-Wales bond rotation is between 6 and 8 eV, extremely high to allow for bond rotation at the temperatures used to produce fullerenes conventionally. This is also despite data indicating a possible fullerene road mechanism that necessitates low-temperature annealing. However, these previous investigations often have limiting factors, such as using the harmonic approximation to determine free energies at high temperatures or considering only the reverse I-h-C-60 to C-2v-C-60 transition as a basis. Indeed, when the difference in energy between I-h-C-60 and C-2v-C-60 is accounted for, this barrier is generally reduced by similar to 1.5 eV. Thus, utilizing the recently developed density functional tight binding metadynamics (DFTB-MTD) interface, the effects of temperature on the bond rotation in the conversion of C-2v-C-60 to I-h-C-60 have been investigated. We found that Stone-Wales bond rotations are complex processes with both in-plane and out-of-plane transition states, and which transition path dominates depends on temperature. Our results clearly show that at temperatures of 2000 K, the free energy for a C-2v-C-60 to I-h-C-60 transition is only similar to 4.21 eV and further reduces to similar to 3.77 eV at 3000 K. This translates to transition times of similar to 971 mu s at 2000 K and similar to 34 ns at 3000 K, indicating that defect healing is a fast process at temperatures typical of arc jet or laser ablation experiments. Conversely, below similar to 2000 K, bond rotation becomes prohibitively slow, putting a lower threshold limit on the temperature of fullerene formation and subsequent annealing. | - |
dc.identifier.bibliographicCitation | JOURNAL OF PHYSICAL CHEMISTRY A, v.125, no.21, pp.4548 - 4557 | - |
dc.identifier.doi | 10.1021/acs.jpca.1c02151 | - |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.scopusid | 2-s2.0-85107711146 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/53443 | - |
dc.identifier.url | https://pubs.acs.org/doi/10.1021/acs.jpca.1c02151 | - |
dc.identifier.wosid | 000661116100006 | - |
dc.language | 영어 | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.title | High Temperature Accelerated Stone-Wales Transformation and the Threshold Temperature of IPR-C-60 Formation | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical; Physics, Atomic, Molecular & Chemical | - |
dc.relation.journalResearchArea | Chemistry; Physics | - |
dc.type.docType | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordPlus | POTENTIAL-ENERGY SURFACES | - |
dc.subject.keywordPlus | FULLERENE STRUCTURES | - |
dc.subject.keywordPlus | MOLECULAR-DYNAMICS | - |
dc.subject.keywordPlus | AB-INITIO | - |
dc.subject.keywordPlus | C-60 | - |
dc.subject.keywordPlus | CARBON | - |
dc.subject.keywordPlus | BUCKMINSTERFULLERENE | - |
dc.subject.keywordPlus | MECHANISMS | - |
dc.subject.keywordPlus | COMPOSITE | - |
dc.subject.keywordPlus | DEFECTS | - |
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