Dresden 2014 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 33: Nanomaterials II - Tubular nanostructures
MM 33.5: Vortrag
Dienstag, 1. April 2014, 17:00–17:15, IFW A
Unveiling the atomic structure of single-wall boron nanotubes — •Jens Kunstmann1,2, Viktor Bezugly2,3, Hauke Rabbel2, and Gianaurelio Cuniberti2,3 — 1Department of Chemistry, Columbia University, 3000 Broadway New York, NY 10027, USA — 2Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, 01062 Dresden, Germany — 3Center for Advancing Electronics Dresden, TU Dresden, 01062 Dresden, Germany
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 870 degrees Celsius and higher. The walls of thermally stable BNTs are found to have mixed triangular-hexagonal morphologies. The latter could develop into a new structural paradigm in boron chemistry.