Entropy driven stability of chiral single-walled carbon nanotubes

Abstract

Single-walled carbon nanotubes are hollow cylinders, that can grow centimeters long by carbon incorporation at the interface with a catalyst. They display semi-conducting or metallic characteristics, depending on their helicity, that is determined during their growth. To support the quest for a selective synthesis, we develop a thermodynamic model, that relates the tube-catalyst interfacial energies, temperature, and the resulting tube chirality. We show that nanotubes can grow chiral because of the configurational entropy of their nanometer-sized edge, thus explaining experimentally observed temperature evolutions of chiral distributions. Taking the chemical nature of the catalyst into account through interfacial energies, structural maps and phase diagrams are derived, that will guide a rational choice of a catalyst and growth parameters towards a better selectivity.

References in corpus (6)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Structure, Stability, Edge States and Aromaticity of Graphene Ribbons
• A systematic ab-initio study of curvature effects in carbon nanotubes
• Graphene edge from A to Z - and the origins of nanotube chirality
• Why do nanotubes grow chiral?
• Exciton resonances quench the photoluminescence of zigzag carbon nanotubes

Cited by in corpus (7)

• One-dimensional van der Waals heterostructures
• A deep learning approach for determining the chiral indices of carbon nanotubes from high-resolution transmission electron microscopy images
• A Semi-Grand Canonical Kinetic Monte Carlo study of Single-Walled Carbon Nanotubes growth
• Dynamic instability of individual carbon nanotube growth revealed by in situ homodyne polarization microscopy
• Chirality-Dependent Kinetics of Single-Walled Carbon Nanotubes from Machine-Learning Force Fields
• Catalyst-mediated etching of carbon nanotubes exhibiting electronic-structure insensitivity and reciprocal kinetics with growth
• Edge Dynamics in Iron-Cluster Catalyzed Growth of Single-Walled Carbon Nanotubes Revealed by Molecular Dynamics Simulations based on a Neural Network Potential