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arXiv · 1604.02077

The geometry of C_60: a rigorous approach via Molecular Mechanics

Manuel Friedrich·Paolo Piovano·Ulisse Stefanelli
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Abstract

Molecular Mechanics describes molecules as particle configurations interacting via classical potentials. These {\it configurational energies} usually consist of the sum of different phenomenological terms which are tailored to the description of specific bonding geometries. This approach is followed here to model the fullerene $C_{60}$, an allotrope of carbon corresponding to a specific hollow spherical structure of sixty atoms. We rigorously address different modeling options and advance a set of minimal requirements on the configurational energy able to deliver an accurate prediction of the fine three-dimensional geometry of $C_{60}$ as well as of its remarkable stability. In particular, the experimentally observed truncated-icosahedron structure with two different bond lengths is shown to be a strict local minimizer.

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Manuel Friedrich, Paolo Piovano, Ulisse Stefanelli. 2017-01-09. The geometry of C_60: a rigorous approach via Molecular Mechanics. https://arxiv.org/abs/1604.02077

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