A Titanium-Decorated Fullerene Cluster – A Molecular Dynamics Simulation

Abstract:

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A small titanium-decorated fullerene cluster (C60[TiH2]6)7 was studied by MD simulation over a wide range of energy, from the solid state to the vaporization of the nanosystem. The low energy, solid state structure of the cluster was obtained as a deformed pentagonal bipyramid. Several physical characteristics: the radial distribution function, the mean square displacement, the translational velocity autocorrelation function, translational diffusion coefficient, Lindemann index, etc., were calculated for a wide range of energy in the system.

Info:

Periodical:

Solid State Phenomena (Volume 140)

Edited by:

Witold Łojkowski and John R. Blizzard

Pages:

109-116

DOI:

10.4028/www.scientific.net/SSP.140.109

Citation:

A. Piątek et al., "A Titanium-Decorated Fullerene Cluster – A Molecular Dynamics Simulation", Solid State Phenomena, Vol. 140, pp. 109-116, 2008

Online since:

October 2008

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Price:

$35.00

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