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Dynamical and structural properties of OH - decorated fullerene cluster: computer simulation study

Adam Piątek ,  Aleksander Dawid ,  Zygmunt Gburski 

University of Silesia, Institute of Physics, Uniwersytecka 4, Katowice 40-007, Poland

    Using classical molecular dynamic (MD) simulation we have studied an ensemble made of C60(OH)24 molecules. The system has been  studied in a wide range of temperatures, from solid to the gaseous state. Several physical characteristics of exohedral fullerene: the mean square displacement, the translational and angular velocity autocorrelation function, translational diffusion coefficient, etc. have been calculated for several temperatures. We have observed the reduction of rotational freedom of fullerene decorated by OH functionality groups, comparing to the pure fullerene sample.





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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 14:29
Revised:   2009-06-07 00:48