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Updated: Sep 27, 2025
12:11
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
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Energy Landscapes of Carbon Clusters from Tight-Binding Quantum Potentials
David Furman1, Fedor Naumkin2, David J Wales1
1Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
The Journal of Physical Chemistry. A
|April 7, 2022
Summary
We explored carbon cluster transformations using computational methods. High temperatures may hinder buckyball formation from buckybwells, offering insights into cosmic fullerene detection.
Area of Science:
- Computational chemistry
- Materials science
- Astrochemistry
Background:
- Fullerenes and carbon clusters are crucial in materials science and astrochemistry.
- Understanding their transformations is key to identifying them in various environments.
Purpose of the Study:
- To investigate transformation pathways between fullerene and octahedral carbon clusters.
- To analyze the conversion between buckyballs and their bowl-shaped isomers.
- To provide data for experimental identification and differentiation of carbon isomers.
Main Methods:
- Utilized efficient tight-binding potentials for energy and gradient calculations.
- Employed Energy Landscape exploration software for global analysis.
- Performed comparisons with Density Functional Theory (DFT) benchmarks.
- Calculated infrared spectra for isomer identification.
Main Results:
- Determined mechanistic and kinetic parameters as a function of temperature.
- Identified entropic effects influencing buckyball formation from buckybwells.
- Found that high temperatures (above 5250 K) suppress buckyball formation.
Conclusions:
- Computational insights into carbon cluster transformations are valuable.
- Temperature-dependent entropic effects play a significant role in fullerene isomer interconversion.
- Findings may aid in the detection of cosmic fullerenes.
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