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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 Kunstmann^1,2, Viktor Bezugly^2,3, Hauke Rabbel², and Gianaurelio Cuniberti^2,3 — 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.