Gas phase precursor chemistry in carbon nanotube growth: A reactive molecular dynamics and Quantum Chemistry study

András Olasz, Péter Szelestey, T. Veszprémi, Gábor Varga, Tibor Höltzl

Research output: Contribution to journalArticle


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.

Original languageEnglish
Pages (from-to)11-17
Number of pages7
JournalFurukawa Review
Issue number48
Publication statusPublished - Mar 1 2017


ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electrical and Electronic Engineering

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