https://nova.newcastle.edu.au/vital/access/ /manager/Index en-au 5 Combined STM, AFM and DFT study of the HOPG / 1-octyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl)amide ([OMIm]Tf2N) interface https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:14672 Wed 11 Apr 2018 16:24:54 AEST ]]> Nanostructure of [Li (G4)] TFSI and [Li (G4)] NO₃ solvate ionic liquids at HOPG and Au (111) electrode interfaces as a function of potential https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:26887 Wed 11 Apr 2018 11:23:56 AEST ]]> Role of Graphitic Bowls in Temperature Dependent Fullerene Formation https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:52124 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.]]> Thu 28 Sep 2023 15:04:39 AEST ]]> Ion Solvation Repository (IonSolvR) https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:38690 Thu 16 Nov 2023 11:42:26 AEDT ]]> Nearly exclusive growth of small diameter semiconducting single-wall carbon nanotubes from organic chemistry synthetic end-cap molecules https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:26980 Sat 24 Mar 2018 07:26:59 AEDT ]]> Density functional theory modeling of critical properties of perovskite oxides for water splitting applications https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:53916 Mon 29 Jan 2024 18:21:10 AEDT ]]> Experimental, computational and thermodynamic studies in perovskites metal oxides for thermochemical fuel production: a review https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:46090 Mon 29 Jan 2024 18:03:08 AEDT ]]> Crystalline Ni₃C as both carbon source and catalyst for graphene nucleation: a QM/MD study https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:26596 Mon 20 Nov 2023 14:18:28 AEDT ]]>