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Issue 26, 2016
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Heads or tails: how do chemically substituted fullerenes melt?

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Abstract

We address the question as to whether the melting of chemically substituted fullerenes is driven by the dynamics of the fullerene moiety (the head) or the substituted sub-unit (the tail). To this end, we have performed quasielastic neutron-scattering experiments and classical molecular-dynamics simulations as a function of temperature on the prototypical fullerene derivative phenyl-C61-butyric acid methyl ester. To enable a direct and quantitative comparison between experimental and simulation data, dynamic structure factors for the latter have been calculated from atomic trajectories and further convolved with the known instrument response. A detailed analysis of the energy- and momentum-transfer dependence of this observable in the quasielastic regime shows that melting is entirely driven by temperature-activated tail motions. We also provide quantitative estimates of the activation energy for this process as the material first enters a plastic-crystalline phase, followed by the emergence of a genuine liquid at higher temperatures.

Graphical abstract: Heads or tails: how do chemically substituted fullerenes melt?

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Article information


Submitted
26 Feb 2016
Accepted
12 Apr 2016
First published
12 Apr 2016

This article is Open Access

Phys. Chem. Chem. Phys., 2016,18, 17202-17209
Article type
Paper
Author version available

Heads or tails: how do chemically substituted fullerenes melt?

J. Armstrong, S. Mukhopadhyay, F. Bresme and F. Fernandez-Alonso, Phys. Chem. Chem. Phys., 2016, 18, 17202
DOI: 10.1039/C6CP01333C

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