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arXiv · 1002.1825

Peierls Instability in Carbon Nanotubes

Guillaume Dumont·Paul Boulanger·Michel Côté·Matthias Ernzerhof
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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.

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Guillaume Dumont, Paul Boulanger, Michel Côté, Matthias Ernzerhof. 2010-02-09. Peierls Instability in Carbon Nanotubes. https://doi.org/10.1103/physrevb.82.035419

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