BROWSE

Related Scientist

Izaac, Mitchell's photo.

Izaac, Mitchell
다차원 탄소재료 연구단
more info

ITEM VIEW & DOWNLOAD

Role of Graphitic Bowls in Temperature Dependent Fullerene Formation

Cited 0 time in webofscience Cited 0 time in scopus
187 Viewed 0 Downloaded
Title
Role of Graphitic Bowls in Temperature Dependent Fullerene Formation
Author(s)
Izaac Mitchell; Lu Qiu; Page, Alister; Lamb, Lowell D.; Feng Ding
Publication Date
2022-12
Journal
JOURNAL OF PHYSICAL CHEMISTRY A, v.126, no.48, pp.8955 - 8963
Publisher
AMER CHEMICAL SOC
Abstract
Fullerenes are used extensively in organic electronics as electron acceptors among other uses; however, there are still several key mysteries regarding their formation such as the importance of graphitic intermediates and the thermokinetics of initial cage formation. To this end, we have conducted density functional tight binding molecular dynamics (DFTB-MD) calculations on disintegrated Ih-C60 to investigate the formation mechanisms of fullerenes at high temperature conditions. From the results of these DFTB-MD calculations we were able to develop a thermokinetic model to describe the free energies and kinetics of fullerene formation at a range of temperatures. Direct observation of the mechanism revealed fullerenes readily forming in nanosecond times between 2000 and 3000 K but were hindered above this temperature window. Analysis revealed temperature dependent formation mechanisms where at low temperatures (<2750K) flat graphitic bowls play an important part as metastable intermediates while highly curved bowls follow a direct fast transformation. Meanwhile at higher temperatures (>2750 K), flat bowls become the transitory structure between chains and fullerene. Free energy analysis from our thermokinetic model shows this change in graphitic bowls to being transitory hinders fullerene formation at high temperatures compared to lower temperatures, essentially kinetically trapping C60 as chain networks. This investigation gives new key insights into the formation mechanisms of C60 fullerenes and highlights important intermediates while also illuminating the temperature window for fullerene formation, facilitating better optimization of experimental methods.
URI
https://pr.ibs.re.kr/handle/8788114/12499
DOI
10.1021/acs.jpca.2c05855
ISSN
1089-5639
Appears in Collections:
Center for Multidimensional Carbon Materials(다차원 탄소재료 연구단) > 1. Journal Papers (저널논문)
Files in This Item:
There are no files associated with this item.

qrcode

  • facebook

    twitter

  • Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.
해당 아이템을 이메일로 공유하기 원하시면 인증을 거치시기 바랍니다.

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

Browse