Role of defect healing on the chirality of single-wall carbon nanotubes

TL;DR

This study investigates how defect healing in single-wall carbon nanotubes affects their chirality, revealing that healing alone does not favor specific chiralities, thus other factors influence chiral selectivity.

Contribution

The paper provides atomic-scale insights into defect healing processes and their lack of influence on chirality preference in carbon nanotubes, challenging previous assumptions.

Findings

Healing proceeds along the tube axis before spreading laterally

No chirality is favored by the healing process

Chiral preference likely results from other mechanisms

Abstract

Although significant efforts have been directed towards a selective single wall carbon nanotube synthesis, the resulting diameter and chirality distributions are still too broad and their control remains a challenge. Progress in this direction requires an understanding of the mechanisms leading to the chiral selectivity reported by some authors. Here, we focus on one possible such mechanism and investigate the healing processes of defective tubes, at the atomic scale. We use tight-binding Monte Carlo simulations to perform a statistical analysis of the healing of a number of defective tubes. We study the role of temperature as a primary factor to overcome the energy barriers involved by healing, as well as the role of the metal catalyst. Using both electron diffraction patterns and local characterizations, we show that the healing proceeds first along the tube axis, before spreading laterally, and observe the competition between two or more chiralities. The resulting picture is that no chirality seems to be favored by the healing mechanisms, implying that the reported chiral preference should result from other sources.