Peierls Instability in Carbon Nanotubes
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arXiv
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| Auteurs principaux: | , , , |
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| Format: | Preprint |
| Publié: |
2010
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| _version_ | 1866929447130628096 |
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| author | Dumont, Guillaume Boulanger, Paul Côté, Michel Ernzerhof, Matthias |
| author_facet | Dumont, Guillaume Boulanger, Paul Côté, Michel Ernzerhof, Matthias |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_1002_1825 |
| institution | arXiv |
| publishDate | 2010 |
| record_format | arxiv |
| spellingShingle | Peierls Instability in Carbon Nanotubes Dumont, Guillaume Boulanger, Paul Côté, Michel Ernzerhof, Matthias Materials Science 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. |
| title | Peierls Instability in Carbon Nanotubes |
| topic | Materials Science |
| url | https://arxiv.org/abs/1002.1825 |