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Journal Article

Toward Confined Carbyne with Tailored Properties


Rubio,  A.
Nano-Bio Spectroscopy Group, Departamento de Fisica de Materiales, University of the Basque Country;
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for FreeElectron Laser Science;
Center for Computational Quantum Physics, Simons Foundation Flatiron Institute;

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Shi, L., Senga, R., Suenaga, K., Kataura, H., Saito, T., Paz, A. P., et al. (2021). Toward Confined Carbyne with Tailored Properties. Nano Letters, 21(2), 1096-1101. doi:10.1021/acs.nanolett.0c04482.

Cite as: https://hdl.handle.net/21.11116/0000-0007-DC8E-2
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.