A Titanium-Decorated Fullerene Cluster – A Molecular Dynamics Simulation |
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| Journal | Solid State Phenomena (Volume 140) |
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| Volume | Perspectives of nanoscience and nanotechnology |
| 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., 2008, Solid State Phenomena, 140, 109 |
| Online since | October, 2008 |
| Authors | A. Piątek, Roman Nowak, Z. Gburski |
| Keywords | Decorated Fullerene, Molecular Dynamic Simulation, Phase Transition |
| Abstract | 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. |
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