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Izaac, Mitchell
다차원 탄소재료 연구단
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High Temperature Accelerated Stone-Wales Transformation and the Threshold Temperature of IPR-C60 Formation

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Title
High Temperature Accelerated Stone-Wales Transformation and the Threshold Temperature of IPR-C60 Formation
Author(s)
Izaac Mitchell; Lu Qiu; Lowell D. Lamb; Feng Ding
Publication Date
2021-06
Journal
JOURNAL OF PHYSICAL CHEMISTRY A, v.125, no.21, pp.4548 - 4557
Publisher
NLM (Medline)
Abstract
The Stone-Wales bond rotation isomerization of nonicosahedral C60 (C2v-C60) into isolated-pentagon rule following icosahedral C60 (Ih-C60 or IPR-C60) is a limiting step in the synthesis of Ih-C60. 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 Ih-C60 to C2v-C60 transition as a basis. Indeed, when the difference in energy between Ih-C60 and C2v-C60 is accounted for, this barrier is generally reduced by ∼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 C2v-C60 to Ih-C60 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 C2v-C60 to Ih-C60 transition is only ∼4.21 eV and further reduces to ∼3.77 eV at 3000 K. This translates to transition times of ∼971 μs at 2000 K and ∼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 ∼2000 K, bond rotation becomes prohibitively slow, putting a lower threshold limit on the temperature of fullerene formation and subsequent annealing.
URI
https://pr.ibs.re.kr/handle/8788114/10016
DOI
10.1021/acs.jpca.1c02151
ISSN
1089-5639
Appears in Collections:
Center for Multidimensional Carbon Materials(다차원 탄소재료 연구단) > 1. Journal Papers (저널논문)
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