Dresden 2006 – wissenschaftliches Programm

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MM: Metall- und Materialphysik

MM 25: Poster Session

MM 25.20: Poster

Mittwoch, 29. März 2006, 15:30–17:30, P4

Stability and Electronic Properties of Inorganic Fullerenes from Quantum Chemical Simulations — •A. N. Enyashin, S. Gemming, and G. Seifert — Physikalische Chemie und Elektrochemie, Technische Universität, D-01062 Dresden.

The perspective applications of inorganic hollow nanoparticles as elements of nanodevices and lubricants require their profound theoretical investigations. In this work the structure models of the molybdenum sulfide fullerenes (nanooctahedra) both of stoichiometric and nonstoichiometric composition were proposed. Using the Density Functional Tight-Binding method (DFTB) it was shown for the first time that the "ideal" MoS₂ single-walled nano-octahedra with sizes at least less than 1700 atoms exhibit a high instability. The most stable skeletons of these sizes are provided by fullerenes with nonstoichiometric composition. Based on the DFTB estimations we would expect a stability of the MoS₂ multi-layered fullerenes composed of more than 12000 atoms. In contrast to the semi-conducting nature of bulk or nanotubular MoS₂ allotropes a metallic-like character of electronic states is predicted for all molybdenum sulfide nanoparticles.