https://nova.newcastle.edu.au/vital/access/ /manager/Index ${session.getAttribute("locale")} 5 https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:47654 Tue 24 Jan 2023 15:19:24 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:45545 Tue 01 Nov 2022 10:07:02 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:52124 I_h-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.]]> Thu 28 Sep 2023 15:04:39 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:994 Sat 24 Mar 2018 08:29:51 AEDT ]]>