The geometry of C₆₀: a rigorous approach via molecular mechanics
From MaRDI portal
Publication:2827059
DOI10.1137/16M106978XzbMATH Open1353.82072arXiv1604.02077MaRDI QIDQ2827059FDOQ2827059
Authors: Manuel Friedrich, Paolo Piovano, Ulisse Stefanelli 
Publication date: 12 October 2016
Published in: SIAM Journal on Applied Mathematics (Search for Journal in Brave)
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 , 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 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.
Full work available at URL: https://arxiv.org/abs/1604.02077
Recommendations
Statistical mechanics of crystals (82D25) Statistical mechanics of nanostructures and nanoparticles (82D80)
Cites Work
- Cauchy-Born rule and the stability of crystalline solids: Static problems
- Validity and failure of the Cauchy-Born hypothesis in a two-dimensional mass-spring lattice
- Face-centered cubic crystallization of atomistic configurations
- A proof of crystallization in two dimensions
- Objective structures
- Stability of crystalline solids. I: Continuum and atomic lattice considerations
- Packing twelve spherical caps to maximize tangencies
- On the crystallization of 2D hexagonal lattices
- Crystallization in carbon nanostructures
- Carbon-nanotube geometries: analytical and numerical results
- Crystallization for a Brenner-like potential
- Sharp \(N^{3/4}\) law for the minimizers of the edge-isoperimetric problem on the triangular lattice
- Carbon-nanotube geometries as optimal configurations
- Wulff shape emergence in graphene
- Finite crystallization in the square lattice
- The crystallization conjecture: a review
- Periodicity of the infinite-volume ground state of a one-dimensional quantum model
- Computational chemistry. Introduction to the theory and applications of molecular and quantum mechanics
- Phonon, Cauchy-Born and homogenized stability criteria for a free-standing monolayer graphene at the continuum level
Cited In (15)
- Shell structures in molecular orbital energy diagrams for small fullerene cages: Free-electron versus generator orbital models
- Molecular vibrational modes of \(C_{60}\) and \(C_{70}\) via finite element method
- The best constant of discrete Sobolev inequality on 1812 C60 fullerene isomers
- Classical dynamics of fullerenes
- Characterization of optimal carbon nanotubes under stretching and validation of the Cauchy-Born rule
- Carbon-nanotube geometries as optimal configurations
- Exact solution of the vibration problem for the carbon-\(60\) molecule.
- Icosahedral symmetry breaking: C\(_{60}\) to C\(_{84}\), C\(_{108}\) and to related nanotubes
- Stable carbon configurations
- Violation of Covalent Bonding in Fullerenes
- On functionalized fullerenes \(C_{60} X_{n }\)
- Graphene ground states
- Molecular Geometry and Molecular Graphics: Natta’s Polypropylene and Beyond
- Title not available (Why is that?)
- Ripples in graphene: a variational approach
Uses Software
This page was built for publication: The geometry of \(C_{60}\): a rigorous approach via molecular mechanics
Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q2827059)
