We propose a novel and intuitive algorithm that determines the chirality of nascent carbon caps by tracking the relative shifts of six pentagons within a topological coordinate system. Based on this algorithm, we propose three chirality mutation routes for pentagon shifts from armchair (AC) to near-AC caps, namely, the transverse shift $\left(n,n\right)\to \left(n+1,n-1\right)$, inward shift $\left(n,n\right)\to \left(n,n-1\right)$, and outward shift $\left(n,n\right)\to \left(n+1,n\right)$. Subsequently, we construct 24 representative short-capped and elongated single-walled carbon nanotubes (SWCNTs), and perform first-principles calculations to evaluate their thermodynamic stability and deformation behavior. The results reveal that dual deformation induced by both cap structure and catalyst curvature significantly influences formation and interface energies. Notably, AC and near-AC caps exhibit robust thermal stability and exceptional flexibility. This study provides a novel and rigorous mechanistic account for the prevalent synthesis of AC and near-AC SWCNTs.

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• Crystal growth
• Crystal structure
• Nucleation on surfaces
• Nanoclusters
• Nanotechnology
• Nanotubes
• Solid-solid interfaces
• Density functional theory