Towards Confined Carbyne with Tailored Properties

Nano Letters (submitted), (2020)

Towards Confined Carbyne with Tailored Properties

Lei Shi,Ryosuke Senga,Kazu Suenaga,Hiromichi Kataura,Takeshi Saito,Alejandro Pérez Paz,Angel Rubio,Paola Ayala, Thomas Pichler

Con ning carbyne and polyyne to a space that allows for stability and controlled reactivity is a very appealing approach to have access to materials with tunnable optical and electronic propertied without rival. Here, we show how controlling the diameter of single-walled carbon nanotubes opens the possibility to grow con- ned carbyne with a de ned and tunable band gap. The metallicity of the tubes has a minimal in uence on the formation of the carbon chains, whereas the diameter plays a major role in the growth. It has been found that the properties of con ned carbyne can be tailored independently from its length and how these are mostly determined by its interaction with the carbon nanotube host. Molecular dynamics simulations have been carried out to interpret these ndings. Furthermore, the choice of single-walled carbon nanotube host has been proven crucial even to synthesize enriched carbyne with the smallest energy gap so far reported. The homogeneity of the resulting con ned carbyne is remarkable, which so far could only be grown from a two{step process.

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This work was supported by the National Natural Science Foundation of China (51902353), the Natural Science Foundation of Guangdong Province (Grant No. 2019A1515011227), and the European Union's Horizon 2020 research and innovation programme under grant agreement No 664878. L.S. also acknowledges the nancial support from the Sun Yat- Sen University (Grant No. 29000-18841218, 29000-31610028). K.S. acknowledges JSPSKAKENHI (JP16H06333) and JSPS A3 Foresight Program. R.S. acknowledges JSPSKAKENHI (JP17H04797). A.P.P. thanks UAEU for an internal start-up grant (No. 31S410).

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