Carbon rings as building blocks for single-walled carbon nanotubes

HY Cao and JW Jiang, NANO FUTURES, 4, 025001 (2020).

DOI: 10.1088/2399-1984/ab794c

Single-walled carbon nanotubes (SWCNTs) are usually synthesized by the chemical vapor deposition method, in which the resultant SWCNT's chirality and diameter are sensitive to the catalyst and the experimental conditions. To gain effective control over the geometry of SWCNTs, we propose to grow SWCNTs by stacking carbon rings in a layer- by-layer mode, taking advantage of the high reactivity of carbon rings revealed in the very recent experiment (Kaiser et al 2019 Science 365, 1299-1301). More specifically, we examine possible structures for the stacking of carbon rings along the out-of-plane direction or the linking of carbon rings within the in-plane direction based on the cohesive energy calculation. We illustrate that carbon rings can be used as building blocks to construct SWCNTs of well defined zigzag chirality and with precise diameters predetermined by the size of the carbon ring. By linking carbon rings into the chain configuration, we also find a particular type of chain that can sustain a superhigh tensile strain of 0.68 benefiting from its specific inter-ring configuration. The present work brings a fresh way to grow SWCNTs of well defined geometry and demonstrates possible applications of the recently synthesized carbon rings.

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