Formation of nanoribbons by carbon atoms confined in a single-walled carbon nanotube-A molecular dynamics study

S Eskandari and J Koltai and I László and M Vaezi and J Kürti, JOURNAL OF CHEMICAL PHYSICS, 158, 224304 (2023).

DOI: 10.1063/5.0151276

Carbon nanotubes can serve as one-dimensional nanoreactors for the in- tube synthesis of various nanostructures. Experimental observations have shown that chains, inner tubes, or nanoribbons can grow by the thermal decomposition of organic/organometallic molecules encapsulated in carbon nanotubes. The result of the process depends on the temperature, the diameter of the nanotube, and the type and amount of material introduced inside the tube. Nanoribbons are particularly promising materials for nanoelectronics. Motivated by recent experimental results observing the formation of carbon nanoribbons inside carbon nanotubes, molecular dynamics calculations were performed with the open source LAMMPS code to investigate the reactions between carbon atoms confined within a single- walled carbon nanotube. Our results show that the interatomic potentials behave differently in quasi-one-dimensional simulations of nanotube- confined space than in three-dimensional simulations. In particular, the Tersoff potential performs better than the widely used Reactive Force Field potential in describing the formation of carbon nanoribbons inside nanotubes. We also found a temperature window where the nanoribbons were formed with the fewest defects, i.e., with the largest flatness and the most hexagons, which is in agreement with the experimental temperature range.

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