Peierls instability in carbon nanotubes: A first-principles study

We present a first-principles study of Peierls distortions in 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 trans-polyactetylene. In contrast to previous studies in which no Peierls distortion is found with conventional local and semilocal density functionals, we use a hybrid functional whose exact-exchange admixture has been specifically optimized for the problem at hand.