https://nova.newcastle.edu.au/vital/access/ /manager/Index ${session.getAttribute("locale")} 5 Structure and absorption in C₆₀-zinc tetra-phenylporphyrin composite materials: a computational study https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:27164 Wed 24 Jul 2019 15:22:22 AEST ]]> Spanning the "parameter space" of chemical vapor deposition graphene growth with quantum chemical simulations https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:27720 Wed 24 Jul 2019 13:37:19 AEST ]]> Catalytic CVD synthesis of boron nitride and carbon nanomaterials - synergies between experiment and theory https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:34062 Wed 24 Jul 2019 12:58:07 AEST ]]> Inducing regioselective chemical reactivity in graphene with alkali metal intercalation https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:35395 Na > Li), as are stronger-interacting substrates (e.g. Ni > Cu). Despite the electropositivity of these alkali metal adsorbates, analysis of charge transfer between the alkali metal, the substrate and the adsorbed graphene layer indicates that charge transfer does not give rise to the observed regioselective reactivity. Instead, the increased reactivity induced in the graphene structure is shown to arise from the geometrical distortion of the graphene layer imposed by the intercalated adsorbed atom. We show that this strategy can be used with arbitrary adsorbates and substrate defects, provided such structures are stable, towards controlling the mesoscale patterning and chemical functionalisation of graphene structures.]]> Wed 24 Jul 2019 12:34:22 AEST ]]> A global reaction route mapping-based kinetic Monte Carlo algorithm https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:29595 Wed 11 Apr 2018 15:12:08 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 ]]> Quantum chemical investigation of the growth and chemistry of graphene https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:33900 Mon 23 Sep 2019 13:35:32 AEST ]]> Density functional tight binding-based free energy simulations in the DFTB plus program https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:43156 Fri 30 Jun 2023 10:46:54 AEST ]]>