Toward Confined Carbyne with Tailored Properties

Confining carbyne to a space that allows for stability and controlled reactivity is a very appealing approach to have access to materials with tunable optical and electronic properties without rival. Here, we show how controlling the diameter of single-walled carbon nanotubes opens the possibility to grow a confined carbyne with a defined and tunable band gap. The metallicity of the tubes has a minimal influence on the formation of the carbyne, whereas the diameter plays a major role in the growth. It has been found that the properties of confined carbyne can be tailored independently from its length and how these are mostly determined by its interaction with the carbon nanotube. Molecular dynamics simulations have been performed to interpret these findings. Furthermore, the choice of a single-walled carbon nanotube host has been proven crucial even to synthesize an enriched carbyne with the smallest energy gap currently reported and with remarkable homogeneity.

Automated summary

By controlling the diameter of single-walled carbon nanotubes, it is possible to grow confined carbyne with a defined and tunable band gap. The metallicity of the tubes has minimal influence on the formation of carbyne, while the diameter plays a major role in the growth process. The properties of confined carbyne can be independently tailored, primarily determined by its interaction with the carbon nanotube.