Dresden 2003 – wissenschaftliches Programm

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SYCN: Computational nanoscience - from materials to biology

SYCN 102: Computational Nanoscience: From Materials to Biology (Poster, gemeinsam mit SYSE)

SYCN 102.10: Poster

Dienstag, 25. März 2003, 19:00–21:00, ZEU/160

Metallic MX₂ tubes — •Sibylle Gemming^1,2 and Gotthard Seifert¹ — ¹Institut für Physikalische Chemie und Elektrochemie, Technische Universität, D-01062 Dresden — ²Institut für Physik, Technische Universität, D-09107 Chemnitz

Some conditions for the formation of metallic MX₂ tubes from MX₂ layers are investigated by density-functional-based band-structure calculations. First, there exists a number of layered MX₂ compounds. The tubes are constructed by a conformal mapping of a two-dimensional triple layer of MX₂ onto the surface of a cylinder, similar to the construction of carbon nanotubes. Second, the stacking fault energies within the MX₂ layer should be larger than the energy required for inter-layer shearing. Third, bending to the tubular structure is only possible if the elastic properties of the free-standing layer allow for it. And finally, to retain the metallic properties of the layer electronic conductivity must be preserved along the direction of the tubes.