Unveiling the atomic structure of single-wall boron nanotubes
Abstract
Despite recent successes in the synthesis of boron nanotubes (BNTs), the atomic arrangement of their walls has not yet been determined and many questions about their basic properties do remain. Here, we unveil the dynamical stability of BNTs by means of first-principles molecular dynamics simulations. We find that free-standing, single-wall BNTs with diameters larger than 0.6 nm are thermally stable at the experimentally reported synthesis temperature of 870C and higher. The walls of thermally stable BNTs are found to have a variety of different mixed triangular-hexagonal morphologies. Our results substantiate the importance of mixed triangular-hexagonal morphologies as a structural paradigm for atomically thin boron.
Keywords
Cite
@article{arxiv.1404.4489,
title = {Unveiling the atomic structure of single-wall boron nanotubes},
author = {Jens Kunstmann and Viktor Bezugly and Hauke Rabbel and Mark H. Rümmeli and Gianaurelio Cuniberti},
journal= {arXiv preprint arXiv:1404.4489},
year = {2014}
}
Comments
13 pages, 5 figures. Advanced Functional Materials (2014)