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Desorption of H2 molecules from hydrogen doped TiC2H2 exohedral fullerene nanosystem
|Adam Piątek , Aleksander Dawid , Zygmunt Gburski|
University of Silesia, Institute of Physics, Uniwersytecka 4, Katowice 40-007, Poland
The titanium-decorated C60(TiC2H2)6 fullerene matrix doped with molecular hydrogen (H2) was studied by MD simulation. The process of hydrogens' desorption from the solid matrix was investigated by analyzing several physical quantities: the radial distribution function, the mean square displacement, the translational and angular velocity autocorrelation functions, translational diffusion coefficient, etc. over a wide range of temperature.
Presentation: Poster at E-MRS Fall Meeting 2008, Symposium G, by Adam Piątek
See On-line Journal of E-MRS Fall Meeting 2008
Submitted: 2008-05-16 19:02 Revised: 2009-06-07 00:48