Heads or tails: how do chemically substituted fullerenes melt?

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Title: Heads or tails: how do chemically substituted fullerenes melt?
Authors: Armstrong, J
Mukhopadhyay, S
Bresme, F
Fernandez-Alonso, F
Item Type: Journal Article
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.
Issue Date: 12-Apr-2016
Date of Acceptance: 12-Apr-2016
ISSN: 1463-9084
Publisher: Royal Society of Chemistry
Start Page: 17202
End Page: 17209
Journal / Book Title: Physical Chemistry Chemical Physics
Volume: 18
Copyright Statement: This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
Sponsor/Funder: Engineering & Physical Science Research Council (EPSRC)
Science and Technology Facilities Council (STFC)
Funder's Grant Number: EP/J003859/1
PO 4070099066
Keywords: Chemical Physics
02 Physical Sciences
03 Chemical Sciences
Publication Status: Published
Appears in Collections:Chemistry
Faculty of Natural Sciences

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