Peierls Instability in Carbon Nanotubes

Abstract

We present a first-principles study of Peierls distortions in \emph{trans}-polyacetylene, polyacene, and armchair $(n,n)$ carbon nanotubes. Our findings suggest that the ground-state geometries of armchair $(n,n)$ carbon nanotubes, with $n$ up to 6, exhibit a Peierls distortion as it is found for \emph{trans}-polyactetylene. In contrast to previous studies in which no Peierls distortion is found with conventional local and semi-local density functionals, we use a hybrid functional whose exact-exchange admixture has been specifically optimized for the problem at hand.

4 pages, 2 figures, 2 tables

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• Carbon nanotubes as excitonic insulators
• Fundamental Optical Processes in Armchair Carbon Nanotubes
• Topological effects and particle-physics analogies beyond the massless Dirac-Weyl fermion in graphene nanorings
• Exciton-Peierls mechanism and universal many-body gaps in carbon nanotubes
• High-Throughput Design of Peierls and Charge Density Wave Phases in Q1D Organometallic Materials
• Influence of electron-phonon coupling on low temperature phases of metallic single-wall carbon nanotubes
• Spontaneous twisting and shrinking of carbon nanotubes
• Binding and spontaneous condensation of excitons in narrow-gap carbon nanotubes
• Anomalous screening in narrow-gap carbon nanotubes
• Peierls-type metal-insulator transition in carbon nanostructures