The geometry of C₆₀: a rigorous approach via molecular mechanics
From MaRDI portal
Publication:2827059
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.
Recommendations
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
- On the crystallization of 2D hexagonal lattices
- Packing twelve spherical caps to maximize tangencies
- Periodicity of the infinite-volume ground state of a one-dimensional quantum model
- Phonon, Cauchy-Born and homogenized stability criteria for a free-standing monolayer graphene at the continuum level
- Sharp \(N^{3/4}\) law for the minimizers of the edge-isoperimetric problem on the triangular lattice
- Stability of crystalline solids. I: Continuum and atomic lattice considerations
- The crystallization conjecture: a review
- Validity and failure of the Cauchy-Born hypothesis in a two-dimensional mass-spring lattice
- Wulff shape emergence in graphene
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
- Classical dynamics of fullerenes
- The best constant of discrete Sobolev inequality on 1812 C60 fullerene isomers
- 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.
- Stable carbon configurations
- Icosahedral symmetry breaking: C\(_{60}\) to C\(_{84}\), C\(_{108}\) and to related nanotubes
- 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
- Ripples in graphene: a variational approach
- scientific article; zbMATH DE number 6376866 (Why is no real title available?)
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)
