The geometry of C₆₀: a rigorous approach via molecular mechanics

DOI10.1137/16M106978XMaRDI QIDQ2827059zbMATH OpenFDO

Authors Manuel Friedrich, Paolo Piovano, Ulisse Stefanelli

Publication date 12 October 2016

Published in SIAM Journal on Applied Mathematics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1604.02077

zbMATH Keywords

crystalsnanoparticlesnanostructures

Mathematics Subject Classification ID

Statistical mechanics of crystals (82D25) Statistical mechanics of nanostructures and nanoparticles (82D80)

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.

Review text

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.

Recommendations

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Cites work

• A proof of crystallization in two dimensions
• Carbon-nanotube geometries as optimal configurations
• Carbon-nanotube geometries: analytical and numerical results
• Cauchy-Born rule and the stability of crystalline solids: Static problems
• Computational chemistry. Introduction to the theory and applications of molecular and quantum mechanics
• Crystallization for a Brenner-like potential
• Crystallization in carbon nanostructures
• Face-centered cubic crystallization of atomistic configurations
• Finite crystallization in the square lattice
• Objective structures
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• Packing twelve spherical caps to maximize tangencies
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• Phonon, Cauchy-Born and homogenized stability criteria for a free-standing monolayer graphene at the continuum level
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• Validity and failure of the Cauchy-Born hypothesis in a two-dimensional mass-spring lattice
• Wulff shape emergence in graphene

Cited in

(15)

• On functionalized fullerenes \(C_{60} X_{n }\)
• Molecular vibrational modes of \(C_{60}\) and \(C_{70}\) via finite element method
• Shell structures in molecular orbital energy diagrams for small fullerene cages: Free-electron versus generator orbital models
• Stable carbon configurations
• Characterization of optimal carbon nanotubes under stretching and validation of the Cauchy-Born rule
• Exact solution of the vibration problem for the carbon-\(60\) molecule.
• Ripples in graphene: a variational approach
• Classical dynamics of fullerenes
• Icosahedral symmetry breaking: C\(_{60}\) to C\(_{84}\), C\(_{108}\) and to related nanotubes
• scientific article; zbMATH DE number 6376866 (Why is no real title available?)
• Violation of Covalent Bonding in Fullerenes
• Molecular Geometry and Molecular Graphics: Natta’s Polypropylene and Beyond
• Carbon-nanotube geometries as optimal configurations
• The best constant of discrete Sobolev inequality on 1812 C60 fullerene isomers
• Graphene ground states

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