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Dynamical properties of C60(H2O)50 mixture cluster - molecular dynamics simulation

Mariusz Sokół 1Aleksander Dawid Zygmunt Gburski 

1. University of Silesia, Katowice, Poland


Nanoscale aggregates of molecules exhibit different properties than bulk compounds [1]. Using the molecular dynamics simulation method [2] we study the system composed of fifty water molecules spread out evenly over fullerene surface. In our calculations we have applied the well-known Lennard-Jones interatomic potential. We have calculated the radial distribution function, velocity autocorrelation functions (linear and angular) and theirs corresponding spectra. Both solid and liquid state phases of (H2O)50 over C60 surface have been investigated. The considerable differences between dynamical properties of pure water cluster (H2O)50 and C60(H2O)50 cluster are observed.


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Presentation: poster at E-MRS Fall Meeting 2004, Symposium H, by Mariusz Sokół
See On-line Journal of E-MRS Fall Meeting 2004

Submitted: 2004-04-30 12:02
Revised:   2009-06-08 12:55