András Olasz, Péter Szelestey, Tamás Veszprémi, Gábor Varga, Tibor Höltzl
Abstract
Gas phase chemistry of carbon nanotube (CNT) growth mechanism was investigated for different precursor molecules using state-of-the-art reactive molecular dynamics, which provides detailed insight into the time-dependent reactivity. Reactivity of different precursor molecules was examined and the chemical mechanisms of decomposition were determined. Quantum chemical computations enabled us to compute long-time chemical kinetics simulations based on the developed reaction mechanism in conjunction with rate coefficient computations. We concluded that the decomposition of hydrocarbon precursors takes place in two stages: the rapid formation of ethylene and acetylene followed by the slower conversion towards methane, which helps the understanding and serves the improvement of the CNT growth processes.
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