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Fullerene Stability by Geometrical Thermodynamics

Parker, M. C. and Jeynes, C. (2020) Fullerene Stability by Geometrical Thermodynamics ChemistrySelect, 5 (1). pp. 5-14.

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Abstract

Schlegel projections of selected fullerenes (the non-chiral C60, C384; and the weakly-chiral C28, C76 and C380) are used to show that these fullerenes can all be represented by pairs of counter-propagating spirals featuring anti-parallel (C2) symmetry, even though C380 and C384 are nonface-spiral fullerenes. In the case of C60, the high symmetry is used to construct an analytical approximation for these spirals, demonstrating that they form a holomorphic function satisfying the Euler-Lagrange equations, and thus confirming that the entropic equivalent of the Principle of Least Action (that is, the Principle of Least Exertion) is obeyed. Hence the C60 structure has Maximum Entropy (MaxEnt), is therefore maximum likelihood, and consequently its stability is established on entropic grounds. The present MaxEnt stability criterion is general, depending only on the geometry and not the physics of the system. A Shannon entropy-based fragmentation metric is used to quantify both the intrinsic sense and the degree of chirality for C76 and C380. We have shown that the stability of C60 is a general property of the thermodynamics of the system. This is a significant methodological advance since it shows that a detailed treatment of the energetics is not always necessary: this may prove fruitful, not only for fullerenes but also for general problems of molecular stability and in other applications of conformational chemistry.

Item Type: Article
Divisions : Faculty of Engineering and Physical Sciences > Electronic Engineering
Authors :
NameEmailORCID
Parker, M. C.
Jeynes, C.c.jeynes@surrey.ac.uk
Date : 9 January 2020
DOI : 10.1002/slct.201903633
Copyright Disclaimer : © 2020 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. This is an open access article under the terms of the Creative Commons Attribution‐NonCommercial‐NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non‐commercial and no modifications or adaptations are made.
Uncontrolled Keywords : Molecular structure; Symmetry; Chirality; Least exertion; Maximum entropy; Structural stability
Depositing User : Diane Maxfield
Date Deposited : 15 Nov 2019 16:36
Last Modified : 05 May 2020 21:49
URI: http://epubs.surrey.ac.uk/id/eprint/853154

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