Atomistic Mechanisms of Ring Formation during Catalyzed Carbon Nanotube Growth

R Wang and JJ Li and YM Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 5112-5119 (2024).

DOI: 10.1021/acs.jpcc.3c05694

In order to realize the controllable preparation of high-quality carbon nanotubes (CNTs), it is crucial to understand the atomistic details of its growth mechanism. In this study, the entire on-substrate chemical vaporization deposition (CVD) growth process of CNTs, from initial catalyst melting to steady-state growth, was captured by reactive molecular dynamic (MD) simulations with few artificial constraints. We systematically investigated the evolving behaviors of carbon atoms and identified the major types of ring defects and their associated time scales. In addition, two characteristic formation paths of the six- membered rings were found: they can be obtained from the direct closing of carbon chains on the catalyst surface, or healed from metastable non- six-membered rings. Interestingly, although the average time cost for the formation of rings via the first path is much lower, more six- membered rings were actually formed via the second path due to a significant reduction in the activation energies mediated by the introduction of an intermediate state.

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