Deterministic Computer Simulations of Noble Gas Disks Orbiting C60 Fullerenes

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Abstract:

We present and discuss the results from multiple Molecular Dynamics computer simulations of thermal and mechanical stability of various noble gas discs placed around a central C60 fullerene molecule. First thermal stability is evaluated by changing the temperature while holding rotation constant. Without rotation and at low-temperature argon, krypton, and xenon show completely connected discs, while helium and neon have a few symmetric lobes present. As the temperature was increased, the adsorbed layer nearest the fullerene became slightly flatter and the structure furthest away from its center breaks into a larger number of symmetric lobes. With further increase in temperature the system melts, exhibiting diffusion between the lobes and finally the system disintegrates. Second, mechanical stability is studied by changing the angular momentum while holding temperature constant. Rotation causes the adsorbed layer to flatten into a single ring, which orbits the fullerene in a choppy fashion at low angular momentum values. As rotation increases the ring responds by orbiting in a smoother fashion; in addition smaller lobes are produced farther away from the central fullerene. The bulk of the results utilize free boundary conditions but three other types of outer boundary conditions are implemented and the extreme sensitivity of the results to varying boundary conditions is discussed.

Keywords: FULLERENES; MOLECULAR DYNAMICS; NOBLE GAS; ORBITING SYSTEMS

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jctn.2008.1105

Publication date: November 1, 2008

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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