Two-way correspondence between carbon nanotubes and caps: Development of a numerical algorithm and a tool for organic cap synthesis

A hemispherical or conical carbon aromatic molecule so-called “cap” is considered as a tip of carbon nanotubes (CNTs) that dictates entire CNT structures throughout their production. To design a cap for producing a given CNT, we need to know the correspondence between synthesizable caps and CNTs formed from them, and conversely, the correspondence between target CNTs and possible caps for their formation. We have developed an algorithm and numerical tool that permit the generation of chiral indices from a given cap structure and enable the design of all possible cap structures corresponding to a specified CNT with given chiral indices and also numbers of carbocycles of various sizes, which have been restricted to five and six membered rings so far.

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