Molecular dynamics (MD) simulation study of the liquid phase of small fullerene cluster (C60)7
✍ Scribed by A. Piątek; A. Dawid; Z. Dendzik; Z. Gburski
- Publisher
- Elsevier Science
- Year
- 2006
- Tongue
- English
- Weight
- 334 KB
- Volume
- 792-793
- Category
- Article
- ISSN
- 0022-2860
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✦ Synopsis
We have simulated (MD method) the dynamics of fullerenes (C 60 ) in extremely small cluster composed of only seven C 60 molecules. The interaction is taken to be the full 60-site pairwise additive Lennard-Jones (LJ) potential, which generates both translational and anisotropic rotational motions of each molecule. Our atomically detailed MD simulations confirm the existence of the liquid phase in (C 60 ) 7 cluster. For the liquid phase of (C 60 ) 7 , we have calculated the mean square displacement of C 60 , the linear velocity autocorrelation functions and the value of the translational diffusion coefficient of fullerene q 2006 Elsevier B.V. All rights reserved.