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The geometry of \(C_{60}\): a rigorous approach via molecular mechanics. (English) Zbl 1353.82072
The fullerenes have attracted an immerse amount of attention in the scientific literature. The identification of their three-dimensional structure; the study of their chemical properties, including aromaticity, solubility, and electrochemistry; and their application in medicine and pharmacology have developed into the new branch of Fullerene Chemistry. Usually a central question concerning fullerenes is their stability, either from the electrochemical, or the mechanical standpoint. Stability is believed to be a key factor in explaining why just a few fullerenes isomers out of a theoretically predicted wide variety have actually been revealed. Among these the fullerene \(C_{60}\) experimentally discovered in 1985 is remarkably stable and considerably amounts of these molecules have been detected in the interstellar space. Here a rigorous analysis of the geometric structures and the stability properties of the \(C_{60}\) molecule is given. The analysis set within the variational frame of molecular mechanics. This consists of modeling molecular configurations in terms of classical mechanics: atomic relations are described by classical interaction potentials between atomic positions. The bibliography of the article consists of 55 references.

MSC:
82D25 Statistical mechanical studies of crystals
82D80 Statistical mechanical studies of nanostructures and nanoparticles
Software:
CHARMM; GROMOS
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