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The properties of fullerenol nanosystem (C60OH24)7 - MD simulation

Adam Piątek ,  Aleksander Dawid ,  Zygmunt Gburski 

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


The nanosystem composed of only as few as seven fullerenols C60(OH)24 molecules was studied using the molecular dynamics (MD) technique. The interaction was taken to be the full site-site pairwise additive Lennard-Jones (LJ) potential, which generates both translational and anisotropic rotational motions of each fullerenol. The radial distribution function, the mean square displacement, the Lindemann index, the translational and angular velocity correlation functions of fullerenol have been calculated for several energies of the nanosystem. We provide also the in-depth evidence of the solid-liquid phase transition in the investigated cluster. The comparision with the properties of pure fullerene cluster (C60)7 is provided. The study are motivated by the expected diverse biological applications of water-soluble fullerenols.


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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 14:06
Revised:   2009-06-07 00:44