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Dynamical properties of C-60(H2O)(50) mixture cluster. Molecular dynamics simulation

Dawid A., Sokol M., Gburski Z.

Materials Science Poland

2005

Vol. 23, No. 2

421--427

A small cluster composed of fifty water molecules evenly spread out over the surface of fullerene (C-60) has been studied by the MD simulation. The radial distribution function and velocity autocorrelation functions ( linear and angular) of water molecules have been calculated. Both the solid and liquid phases of a water layer surrounding the fullerene molecule have been investigated. The simulation suggests that a plastic phase ( active rotations and frozen translations of water molecules) of such a specific, ultrathin water layer develops at a low temperature, T < 22 K.